From: Alan Waring [awaring@meded.med.uci.edu] Sent: Saturday, August 02, 1997 6:11 PM To: hyperchem@hyper.com Subject: peptide solvation with methanol I would like solvate a 20 amino acid peptide with methanol rather than water so I can run MD on the system to study the peptide conformations in this solvent system. Other than changing the dielectric constant to 1.758 for methanol, what modifications would be required to run this type of simulation? Could anyone give me some idea of the detailed changes in the water file that are required and how one might access and modify this file in Hyperchem 5.0? Some details on solvation setup and MD would also be helpful. Typical in vacuo runs for this peptide are heat time 20 ps, run time 30 ps, cool time 50 ps, step size 0.0005 ps, starting temp 300 k, simulation temp 900 k, final temp 300k with 20 k temp step with specific restrains for known molecular distances. The in vacuo environment tends to force charged side chain interactions that are not observed in the experimental measurements of the peptide. The peptide is soluble in methanol and not in water, hence a methanol solvation for the modeling would hopefully simulate more accurately the peptides conformation in the experimental situation. Thank you, Alan Waring From: Stavrev, Krassimir Sent: Monday, August 04, 1997 10:39 AM To: 'Alan Waring' Subject: RE: peptide solvation with methanol Alan: Your MD settings are probably OK. It is not clear, however, what force field are you planning to use (MM+ fixes epsilon to 1.5), and will the solvent be included explicitly. I assume you want to use implicit methanol, as you plan to change the dielectric constant to a distant dependant. (If you include the solvent explicitly you don't need to rescale the dielectric permittivity). In the case of an implicit solvent, I believe the scaling factor should be larger, corresponding to the dielectric constant of methanol - 32.63 at 25degC. You can also try to use the Langevin dynamics to simulate MD with the forces of an implicit solvent on the solute, see Chapter 7 of the CC manual. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Alan Waring [SMTP:awaring@meded.med.uci.edu] Sent: Saturday, August 02, 1997 6:11 PM To: hyperchem@hyper.com Subject: peptide solvation with methanol I would like solvate a 20 amino acid peptide with methanol rather than water so I can run MD on the system to study the peptide conformations in this solvent system. Other than changing the dielectric constant to 1.758 for methanol, what modifications would be required to run this type of simulation? Could anyone give me some idea of the detailed changes in the water file that are required and how one might access and modify this file in Hyperchem 5.0? Some details on solvation setup and MD would also be helpful. Typical in vacuo runs for this peptide are heat time 20 ps, run time 30 ps, cool time 50 ps, step size 0.0005 ps, starting temp 300 k, simulation temp 900 k, final temp 300k with 20 k temp step with specific restrains for known molecular distances. The in vacuo environment tends to force charged side chain interactions that are not observed in the experimental measurements of the peptide. The peptide is soluble in methanol and not in water, hence a methanol solvation for the modeling would hopefully simulate more accurately the peptides conformation in the experimental situation. Thank you, Alan Waring From: Sorin Filip [svfilip@L30.itim-cj.ro] Sent: Tuesday, August 05, 1997 1:41 PM To: hyperchem@hyper.com Subject: 5'-cytidine monophosphate I am interested in the molecular modeling of 5'-CMP (cytidin monophosphate). Could anyone help me with some advice or some *.hin or *.pdb files dealing with this molecule ? Thank IA ! Sorin Filip. *************************************** Sorin V. FILIP Institute for Isotopic and Molecular Technology Molecular Physics Lab. 65-103 Donath St., P.O.Box 700 RO-3400, Cluj-Napoca 5 ROMANIA Tel. : +40-64-184037 / 223 Fax. : +40-64-420042 E-mail : svfilip@L30.itim-cj.ro http://www.itim-cj.ro/~micro ************************************** From: Sorin Filip [svfilip@L30.itim-cj.ro] Sent: Tuesday, August 05, 1997 3:12 PM To: chemweb@ic.ac.uk; chemime@ic.ac.uk; cmc-in-he@mailbase.ac.uk; hyperchem@hyper.com; molecular-dynamics-news@mailbase.ac.uk Subject: Ultrafast Microwave-assisted Chemistry; Molecular Modeling of Nucleic Acids and Cyclodextrines Dear all, I am searching for a PhD position or a research fellowship in the fields of Ultrafast Microwave-assisted Chemistry and Molecular Modeling of Nucleic Acids and Cyclodextrine complexes. I am working in these fields since 1995 and I am very interested to use my knowledges working in a foreign lab, with a team having a high scientific level. If anyone is interested, more informations about me and my work is available. Best regards, Sorin Filip. *************************************** Sorin V. FILIP Institute for Isotopic and Molecular Technology Molecular Physics Lab. 65-103 Donath St., P.O.Box 700 RO-3400, Cluj-Napoca 5 ROMANIA Tel. : +40-64-184037 / 223 Fax. : +40-64-420042 E-mail : svfilip@L30.itim-cj.ro http://www.itim-cj.ro/~micro ************************************** From: Stavrev, Krassimir Sent: Tuesday, August 05, 1997 9:53 AM To: 'Sorin Filip' Cc: 'hyperchem@hyper.com' Subject: RE: 5'-cytidine monophosphate Sorin: Try searching the Protein Database at BNL first (http://www.pdb.bnl.gov)- look for CMP or use a text query in the 3D Browser, such as 'cytidine monophosphate'. I believe there are X-ray structures with 5'CMP in there. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Sorin Filip [SMTP:svfilip@L30.itim-cj.ro] Sent: Tuesday, August 05, 1997 1:41 PM To: hyperchem@hyper.com Subject: 5'-cytidine monophosphate I am interested in the molecular modeling of 5'-CMP (cytidin monophosphate). Could anyone help me with some advice or some *.hin or *.pdb files dealing with this molecule ? Thank IA ! Sorin Filip. *************************************** Sorin V. FILIP Institute for Isotopic and Molecular Technology Molecular Physics Lab. 65-103 Donath St., P.O.Box 700 RO-3400, Cluj-Napoca 5 ROMANIA Tel. : +40-64-184037 / 223 Fax. : +40-64-420042 E-mail : svfilip@L30.itim-cj.ro http://www.itim-cj.ro/~micro ************************************** From: Sorin Filip [svfilip@L30.itim-cj.ro] Sent: Wednesday, August 06, 1997 11:52 AM To: Stavrev," Krassimir Subject: Re: RE: 5'-cytidine monophosphate Thanks, Krassimir ! Sorin: Try searching the Protein Database at BNL first (http://www.pdb.bnl.gov)- look for CMP or use a text query in the 3D Browser, such as 'cytidine monophosphate'. I believe there are X-ray structures with 5'CMP in there. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Sorin Filip [SMTP:svfilip@L30.itim-cj.ro] Sent: Tuesday, August 05, 1997 1:41 PM To: hyperchem@hyper.com Subject: 5'-cytidine monophosphate I am interested in the molecular modeling of 5'-CMP (cytidin monophosphate). Could anyone help me with some advice or some *.hin or *.pdb files dealing with this molecule ? Thank IA ! Sorin Filip. *************************************** Sorin V. FILIP Institute for Isotopic and Molecular Technology Molecular Physics Lab. 65-103 Donath St., P.O.Box 700 RO-3400, Cluj-Napoca 5 ROMANIA Tel. : +40-64-184037 / 223 Fax. : +40-64-420042 E-mail : svfilip@L30.itim-cj.ro http://www.itim-cj.ro/~micro ************************************** *************************************** Sorin V. FILIP Institute for Isotopic and Molecular Technology Molecular Physics Lab. 65-103 Donath St., P.O.Box 700 RO-3400, Cluj-Napoca 5 ROMANIA Tel. : +40-64-184037 / 223 Fax. : +40-64-420042 E-mail : svfilip@L30.itim-cj.ro http://www.itim-cj.ro/~micro ************************************** From: Dr. Perjesi Pal [perjesi@apacs.pote.hu] Sent: Wednesday, August 06, 1997 5:08 PM To: hyperchem@hyper.com Subject: logP of acids -- [ From: Dr. Perjesi Pal * EMC.Ver #2.5.02 ] -- Dear HyperChemers, I would like to ask for help in calculation of logP values of dissociated acids. I use HyperChem 4.5 and ChemPlus 1.5. I am working on a project which would need knowledge of logP of some dissociated aromatic (carboxylic and sulphonic) acids. When calculation of logP of a nondissociated acid (eg. benzoic acid) is performed the obtained logP values (eg. logP=1.75 for benzoic acid) seem to be realistic. When the same calculation(s) with the dissociated form(s) is(are) performed, however, the obtained values become greater in contrast to the anticipated lowering of them. (The results suggest that the dissociated (ionized) forms are more hydrophobic than the nondissociated ones.) I have made several trials to obtain better results. I have learned, for example, that representation of the carboxylate moiety of the molecules affect the obtained values. For example, the logP of benzoate ion with delocalized structure of the carboxylate moiety was found to be 5.97, while that of with localized structure of the carboxylate group was found to be 3. 17. I would appreciate any help in solution of this question. Regards, Pál Pál Perjési, PhD Department of Medical Chemistry University of Medical School, Pécs HUNGARY E-mail: perjesi@apacs.pote.hu From: Stavrev, Krassimir Sent: Wednesday, August 06, 1997 3:18 PM To: 'perjesi@apacs.pote.hu' Cc: 'hyperchem@hyper.com' Subject: RE: logP of acids Pal: There have been a few reports from our users indicating particular inconsistencies with the assignment of the atomic contributions originating from improper atom type assessment in the QSAR module. We are currently investigating possible inconsistencies and will report errors and eventual fixes shortly. In the meantime, I would suggest you to obtain the original articles of Ghose et.al, J. Comput. Chem. 9 (1988) 80; J. Chem. Inf. Comput. Sci. 29 (1989) 163, print out the computed atomic contributions for the dissociated and the non-dissociated forms of your molecules and relate those to the atom types given in the papers. We will appreciate your feedback in the case of potential deviations from the original work. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Dr. Perjesi Pal [SMTP:perjesi@apacs.pote.hu] Sent: Wednesday, August 06, 1997 5:08 PM To: hyperchem@hyper.com Subject: logP of acids -- [ From: Dr. Perjesi Pal * EMC.Ver #2.5.02 ] -- Dear HyperChemers, I would like to ask for help in calculation of logP values of dissociated acids. I use HyperChem 4.5 and ChemPlus 1.5. I am working on a project which would need knowledge of logP of some dissociated aromatic (carboxylic and sulphonic) acids. When calculation of logP of a nondissociated acid (eg. benzoic acid) is performed the obtained logP values (eg. logP=1.75 for benzoic acid) seem to be realistic. When the same calculation(s) with the dissociated form(s) is(are) performed, however, the obtained values become greater in contrast to the anticipated lowering of them. (The results suggest that the dissociated (ionized) forms are more hydrophobic than the nondissociated ones.) I have made several trials to obtain better results. I have learned, for example, that representation of the carboxylate moiety of the molecules affect the obtained values. For example, the logP of benzoate ion with delocalized structure of the carboxylate moiety was found to be 5.97, while that of with localized structure of the carboxylate group was found to be 3. 17. I would appreciate any help in solution of this question. Regards, Pál Pál Perjési, PhD Department of Medical Chemistry University of Medical School, Pécs HUNGARY E-mail: perjesi@apacs.pote.hu From: Pastorek, Christine [pastorekc@quintessence.chem.orst.edu] Sent: Wednesday, August 06, 1997 4:17 PM To: 'hyperchem@hyper.com' Subject: minimized graphite? Does anyone have a "chunk" of graphite done in HyperChem that might be somewhat minimized that they might share with others? Christine Pastorek Department of Chemistry Oregon State University Gilbert Hall 153 Corvallis, OR 97331-4003 Voice: (541) 737-6732 FAX: (541) 737-2062 Internet: pastorekc@chem.orst.edu From: Udo Haberl [haberl@uni-bonn.de] Sent: Wednesday, August 06, 1997 8:41 PM To: hyperchem@hyper.com Subject: Another DDE problem: multiple calculations? Greetings! In earlier versions of Hyperchem (for examle 4.5), it was no problem to perform multiple calculations at the same time. Under Win95 I could start as many Hyperchem windows as I wanted, and in each of these windows I could start a calculation, if enough memory was available. This was very efficient because I could perform more than one calculation overnight. Now I have Hyperchem 5.01 and with this version I often have problems with multiple calculations. When I want to start another Hyperchem window, I often get this error message: "Error initializing DDEML.DLL. You may find Hyperchem and other DDE applications unreliable until you restart Windows." What's the problem? Is there a bugfix? Udo _______________________ Udo Haberl, Dipl.-Chem. http://www.nd.edu/~hudo From: Christian Pilger [cpilger@OC30.uni-paderborn.de] Sent: Thursday, August 07, 1997 3:26 PM To: hyperchem@hyper.com Subject: MO coefficients Dear HyperChem users, I'm interested in the coefficients of HOMOs and LUMOs of alpha,beta-unsaturated ketones. Does anybody know, whether HyperChem 4.5 can calculate those values and if so, how accurate the results are ? Thanks in advance, Christian -- Christian Pilger Uni-GHS Paderborn FB 13 - Organische Chemie, J4.308 Warburger Str. 100 33098 Paderborn/Germany Tel.: 05251/60-2181 From: Stavrev, Krassimir Sent: Thursday, August 07, 1997 9:19 AM To: 'Christian Pilger'; hyperchem@hyper.com Subject: RE: MO coefficients Christian: The MO coefficients for each orbital are shown in the eigenvector matrix. You can see them in the log file - use quantum print level 1 or higher. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Christian Pilger [SMTP:cpilger@OC30.uni-paderborn.de] Sent: Thursday, August 07, 1997 3:26 PM To: hyperchem@hyper.com Subject: MO coefficients Dear HyperChem users, I'm interested in the coefficients of HOMOs and LUMOs of alpha,beta-unsaturated ketones. Does anybody know, whether HyperChem 4.5 can calculate those values and if so, how accurate the results are ? Thanks in advance, Christian -- Christian Pilger Uni-GHS Paderborn FB 13 - Organische Chemie, J4.308 Warburger Str. 100 33098 Paderborn/Germany Tel.: 05251/60-2181 From: Stavrev, Krassimir Sent: Thursday, August 07, 1997 11:20 AM To: 'Udo Haberl' Subject: RE: Another DDE problem: multiple calculations? Udo: Features related to DDEML.DLL are known and are currently unresolved in HyperChem 5. The problem originates from the Microsoft management the of the DDEML.DLL library, see the December'96 issue of the newsgroup archive at http://www.hyper.com/support/view_mail.html - look for ddeml. BTW are your Control Panel/Regional Settings adjusted to Language=English(US) and Number/Decimal Sybmol is '.' not ','? These settings are common in Europe and they affect the DDE. Opening more than one HC-5.01 windows is typically possible under Windows 95, unless you have a network-type hardware lock (NU... instead of 4DWPAG... label on the lock) and you run HyperChem on a network via license management. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Udo Haberl [SMTP:haberl@uni-bonn.de] Sent: Wednesday, August 06, 1997 8:41 PM To: hyperchem@hyper.com Subject: Another DDE problem: multiple calculations? Greetings! In earlier versions of Hyperchem (for examle 4.5), it was no problem to perform multiple calculations at the same time. Under Win95 I could start as many Hyperchem windows as I wanted, and in each of these windows I could start a calculation, if enough memory was available. This was very efficient because I could perform more than one calculation overnight. Now I have Hyperchem 5.01 and with this version I often have problems with multiple calculations. When I want to start another Hyperchem window, I often get this error message: "Error initializing DDEML.DLL. You may find Hyperchem and other DDE applications unreliable until you restart Windows." What's the problem? Is there a bugfix? Udo _______________________ Udo Haberl, Dipl.-Chem. http://www.nd.edu/~hudo From: Richy C [richardc@chemistry.leeds.ac.uk] Sent: Friday, August 08, 1997 7:18 AM To: Hyperchem Subject: Multi molecular systems. Hi Hyperchemists, Just a little query. I was wondering exactly what is the significance of single point energies in a system containing more than one molecule, the Hyperchem manuals only refer to single molecules (preferred geometries etc..). In some cases calculating a single point energy of a whole multi-molecular system, or the intermolecular energies between two atoms on separate molecules negative energy values are given. Does anyone know at what point such an energy passes the zero point, what does all this mean? Hope to here from you soon, Richy C From: Stavrev, Krassimir Sent: Friday, August 08, 1997 9:12 AM To: 'R.A.Carney@chemistry.leeds.ac.uk' Subject: RE: Multi molecular systems. Richy: I think the answer can be inferred from the following test on a water dimer using AM1 with the distance between the 2 O-atoms varying between 3 and 15 Angs: 1H2O -222.337 kcal/mol 2H2O (3A) -442.037 2H2O (7A) -444.380 2H2O (10A) -444.574 2H2O (15A) -444.648 The energetics of the dimer approaches the single-molecule limit at large distances. At closer distances the single-point calculation contains the interaction energy between the molecules; the later can be negative (attraction dominates), or positive - repulsive terms raise the dimer energy. Regards, Krassimir --- Krassimir Stavrev, PhD, support@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Richy C [SMTP:richardc@chemistry.leeds.ac.uk] Sent: Friday, August 08, 1997 7:18 AM To: Hyperchem Subject: Multi molecular systems. Hi Hyperchemists, Just a little query. I was wondering exactly what is the significance of single point energies in a system containing more than one molecule, the Hyperchem manuals only refer to single molecules (preferred geometries etc..). In some cases calculating a single point energy of a whole multi-molecular system, or the intermolecular energies between two atoms on separate molecules negative energy values are given. Does anyone know at what point such an energy passes the zero point, what does all this mean? Hope to here from you soon, Richy C From: RADAVIS@VM.SC.EDU Sent: Monday, August 11, 1997 8:52 PM To: HYPERCHEM@hyper.com i am requesting the e-mail address of the individual in charge of this hyperche m site. thanks. From: Arthur Cammers [cammers@caribe.chem.uky.edu] Sent: Wednesday, August 13, 1997 7:33 PM To: hyperchem Subject: forcefield parameterization using IR, and Raman data Dear Hyperchemists: I am looking for some good texts on methodology of the parameterization of force fields from experimental vibrational spectra and/or from ab initio vibrational analysis. Thank you very much for your time if you choose to E-mail me references of your favorite sources on this subject. Arthur Cammers-Goodwin Assistant Professor of Chemistry Department of Chemistry-Organic Division University of Kentucky acgood1@pop.uky.edu http://www.chem.uky.edu/research/cammers/cammerscv.html From: Stavrev, Krassimir Sent: Thursday, August 14, 1997 9:38 AM To: 'Arthur Cammers' Subject: RE: forcefield parameterization using IR, and Raman data Art: I'm sending you a copy of the updated list of papers using/citing HyperChem as a primary molecular modeling software. Perhaps you'll find among them some that relevant to your research. The RM and CC manuals of HyperChem are also a good source for MM references. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Arthur Cammers [SMTP:cammers@caribe.chem.uky.edu] Sent: Wednesday, August 13, 1997 7:33 PM To: hyperchem Subject: forcefield parameterization using IR, and Raman data Dear Hyperchemists: I am looking for some good texts on methodology of the parameterization of force fields from experimental vibrational spectra and/or from ab initio vibrational analysis. Thank you very much for your time if you choose to E-mail me references of your favorite sources on this subject. Arthur Cammers-Goodwin Assistant Professor of Chemistry Department of Chemistry-Organic Division University of Kentucky acgood1@pop.uky.edu http://www.chem.uky.edu/research/cammers/cammerscv.html From: Udo Haberl [haberl@uni-bonn.de] Sent: Thursday, August 14, 1997 8:42 PM To: hyperchem@hyper.com Subject: filter for mails which contain 'unsubscribe' ? Dear Krassimir, Dear Hyperchemists, what do you think about implementing a filter in this Hyperchem mail group which deletes all these misdirected mails which contain the word "unsubscribe" in their subject? This filter could also forward these mails to the correct address: hyperchem-request@hyper.com. Regards, Udo Judy Edwards wrote: > >I'm becoming tired of the continuing messages to this newsgroup from people >who wish to get off the newsgroupt. Following are the instructions i was >sent about how to unsubscribe. > >>Reminder to HyperChem newsgroup subscribers: >> >>To unsubscribe: >> Send e-mail to hyperchem-request@hyper.com >> ^^^^^^^ >> and in the body of the message, type 'unsubscribe hyperchem'. > > >Please send the message to the right place. > > >Judy From: Rich Lysakowski, Ph.D. [rich@censa.org] Sent: Friday, August 15, 1997 3:40 AM To: ldoyle@teamscience.com Subject: Invitation to Open House of Collaborative Electronic Notebook Systems (CENS) Consortium =========================================================== This message is being sent to multiple mailing lists. We apologize for any duplicates you may receive. =========================================================== Dear Colleague, We request your attendance at an End User Open House of the Collaborative Electronic Notebook Systems (CENS) Consortium. PURPOSE OF THE MEETING: to disclose to you the strategies, products, processes, and schedules for the CENS Consortium's Knowledge, Software and Hardware Deliverables. From this meeting you will get a lot of useful information about electronic notebook systems and the CENS Consortium's work that will help you decide about your company's level of membership and participation. MEETING TIME: 1:30 PM to 4:45 PM , Thursday, September 11, 1997 This immediately follows the American Chemical Society's (ACS) Symposium on ELECTRONIC NOTEBOOKS AND INTRANETS at the Las Vegas Convention Center, from 9 AM until 12 noon. MEETING PLACE: The CENS Consortium Open House will be held in the Capri 1 Room at the Riviera Hotel, in Las Vegas, Nevada on September 11 from 1:30 PM until 4:45 PM. The Open House Agenda follows below. The Riviera Hotel & Casino is located at 2901 Las Vegas Boulevard South. COST TO YOU: Free to Confirmed Attendees. Free lunch will be provided to the first 40 confirmed attendees!! INTENDED AUDIENCE: Scientists, engineers, attorneys, librarians, records managers, archivists, intellectual property specialists, information technology and laboratory automation experts. ACTION REQUIRED BY YOU: Please send e-mail to Leslie Doyle at CENSA (ldoyle@censa.org) to register and to have the CENS Consortium Nondisclosure Agreement sent to you. See below for details. -------------------------------------------------------------- THE ACS SYMPOSIUM ON ELECTRONIC NOTEBOOKS AND INTRANETS: Dr. Rich Lysakowski will chair the ACS Symposium on "Electronic Notebooks and INTRANETS" as part 8 of the 12-part series of symposia designed to forward research and bring commercially supported electronic notebooks into global usage. In Las Vegas, many experts will present technical and legal research results and their views on commercial products applied to this area. Alternatively, see http://www.censa.org/CENSAp/ACSsym, papers 54 to 59 for Symposium details. See www.lib.uchicago.edu/~atbrooks/CINF/cinflas.htm, for abstracts of all ACS' CINF papers at the Las Vegas Meeting. See www.acs.org/meetings/lasvegas/welcome.htm for ACS Meeting details. The Las Vegas Convention Center is located at 3150 Paradise Road. The ACS Symposium and the CENS Consortium Open House will give you a solid view of the state of industry for electronic notebook systems and collaborative computing in science. For more information on CENS and CENSA, please see http://www.censa.org -------------------------------------------------------------- WORK OF THE CENS CONSORTIUM: To better understand the Consortium's work -- think about having a "collaborative electronic lab notebook system" that your teams of scientists worldwide can use to reliably capture, manage, securely share and permanently archive and retrieve ALL common data and records generated in R&D and testing labs. Then embed this tool into powerful, easy-to-use enterprise scalable frameworks that easily support complex R&D project data management and collaboration. Then include powerful tools that make it easy to integrate all your existing software tools. This integrated vision is a major goal of the Collaborative Electronic Notebook Systems Consortium. THE CENS CONSORTIUM'S MISSION: to drive creation of open, commercially available, reasonably-priced and supported advanced software to support intra-enterprise R&D team project data management and collaboration, focusing short-term on complete electronic notebook systems that meet end user, and corporate scientific, patent, regulatory, and technical requirements. CENSA is using the best available processes and methods for accelerating development work by handling most operational details for Members, such as eliminating unnecessary and costly preliminary meetings. Many other steps are being taken to speed development and reduce costs to Members. At this meeting you will learn about the processes being used to fulfill the Consortium's mission, including: 1) Prioritizing the functional and business requirements for R&D team computing and collaborative electronic notebook systems, in a few months, rather than years proposed by others; 2) Rapidly assessing commercially available and emerging technologies, with the objective of building upon more than one set of base platforms, middleware, and desktop components; 3) Contracting with the best qualified vendors to enhance or construct the necessary base platforms, tools, and applications so they become robust and full-function R&D Team Computing Systems with electronic notebooks; 4) Overseeing and administering the development and testing processes for the resulting software; 5) Pre-testing and certifying the software and hardware deliverables in the CENS Consortium Testbed Laboratory before it ships to Members; and 6) Issuing certified products to Consortium Members at substantial discounts. We are also sponsoring CENS Program Groups, which are CENS groups focused on regulatory processes and technology development. Key deliverables include detailed System Specifications, Statements of Best Practices, and SOPs for Fully Electronic Records Management and Recordkeeping in Regulated Industries. Some Members have told us that the CENS Program Groups alone are worth the price of joining. The Consortium is selecting base platforms and vendors based on the rigorous screening process developed by Members. Vendors and systems include those for electronic notebooks and recordkeeping, groupware, document management, the World Wide Web, LIMS, instrument interfacing, chemical, biological, spectroscopic, and materials data management, and other tools. The CENS Consortium emphasizes an open process, driven by end user and vendor needs, to result in products marketed by Consortium Vendors with truly open, modular and extensible designs, using or defining standards wherever possible. If you want to know more about CENS and the CENS Consortium, we wholeheartedly invite you and your company to attend this Open House. Please feel free to call if you have any questions. We look forward to seeing you on September 11, and working with you in the near future as part of the Collaborative Electronic Notebook Systems Consortium. Sincerely, Rich Lysakowski, Ph.D., Executive Director, The Collaborative Electronic Notebook Systems Consortium Phone: 617-935-9600; fax: 617-935-3113; E-Mail: rich@censa.org; Web: www.censa.org ============================================================== P.S. THIS MEETING IS ONLY OPEN TO END USER COMPANIES IN THE CHEMICAL, PHARMACEUTICAL, BIOTECHNOLOGY, AGRICHEMICAL, FOOD AND BEVERAGE, OIL AND GAS,CONSUMER PRODUCTS, ENVIRONMENTAL, AND RELATED INDUSTRIES. THIS MEETING IS NOT OPEN TO COMPUTER, SOFTWARE OR SERVICE VENDORS OF ANY KIND. HOWEVER, FUTURE MEETINGS WILL BE OPEN TO VENDOR MEMBERS. To attend this disclosure meeting, you must return a current CENSA NONDISCLOSURE AGREEMENT signed by a legal representative of your company, because we will be disclosing significant proprietary information that took years to develop. This is the only way to be confirmed as an attendee. Please send e-mail to Leslie Doyle at CENSA (ldoyle@censa.org) to have the CENSA Nondisclosure Agreement sent to you. No person can attend the Consortium meeting without a signed agreement received by CENSA at least two days ahead of the meeting. Please call 617-935-9600 if you need further clarification or questions about this. If you have recently signed this agreement then you have already fulfilled this requirement for attendance. Copyright 1997 - CENSA, All Rights Reserved Internationally ============================================================== MEETING AGENDA FOR THE COLLABORATIVE ELECTRONIC NOTEBOOK SYSTEMS (CENS) CONSORTIUM OPEN HOUSE 1:30 PM to 4:45 PM , Thursday, September 11, 1997, Las Vegas, Nevada Free Lunch served at 12:30 PM to the first 40 confirmed attendees!! MEETING AGENDA - Introductions of Consortium Participants and Meeting Attendees - Collaborative Electronic Notebook Systems (CENS) & The CENS Consortium - Business Problems The CENS Consortium is Solving - R&D Team Computing Consortium Deliverables - Legal and Regulatory Program - Technical Program Knowledge Deliverables - Software and Hardware Systems and Tools - CENSA Technical Architecture for Electronic Notebook Systems - Project Management, Product Management and Delivery Processes - Consortium Research and Development Schedule - Fiscal and Human Resources Required From Participants - Closing the Loop on Your Company's Participation - General Discussion and Next Steps for Your Company --------------------------------------------------------- EVENING CLOSED-DOOR MEETING - FOR CONSORTIUM MEMBERS ONLY Reviews of: - System Functional Specifications for Notebook Clients, Servers, and Integration Tools - Consortium Technical Architecture - Progress on Engineering Work and Schedules - Progress on Vendor RFPs and Vendor Participation - Other Ongoing Work with Vendors - Consortium Membership Activities - Discussion of Next Steps Message sent using MailDelay Daemon started at 5:00 PM EST. From: Stavrev, Krassimir Sent: Friday, August 15, 1997 9:37 AM To: 'Udo Haberl' Cc: 'hyperchem@hyper.com' Subject: RE: filter for mails which contain 'unsubscribe' ? Udo: Thanks for the suggestions. Indeed, we are ready to supplement our e-mail list-server with a NNTP news server which will be moderated and will have no subscribe/unsubscribe features. We would appreciate sending us any recommendations you may have for appropriate forums to include on the new Hypercube News server. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Udo Haberl [SMTP:haberl@uni-bonn.de] Sent: Thursday, August 14, 1997 8:42 PM To: hyperchem@hyper.com Subject: filter for mails which contain 'unsubscribe' ? Dear Krassimir, Dear Hyperchemists, what do you think about implementing a filter in this Hyperchem mail group which deletes all these misdirected mails which contain the word "unsubscribe" in their subject? This filter could also forward these mails to the correct address: hyperchem-request@hyper.com. Regards, Udo Judy Edwards wrote: > >I'm becoming tired of the continuing messages to this newsgroup from people >who wish to get off the newsgroupt. Following are the instructions i was >sent about how to unsubscribe. > >>Reminder to HyperChem newsgroup subscribers: >> >>To unsubscribe: >> Send e-mail to hyperchem-request@hyper.com >> ^^^^^^^ >> and in the body of the message, type 'unsubscribe hyperchem'. > > >Please send the message to the right place. > > >Judy From: Todd Richmond [trichmon@jsd.claremont.edu] Sent: Friday, August 15, 1997 10:28 AM To: hyperchem@hyper.com Subject: mail filters At 02:41 AM 8/15/97 +0200, you wrote: >Dear Krassimir, Dear Hyperchemists, > >what do you think about implementing a filter in this Hyperchem mail group >which deletes all these misdirected mails which contain the word >"unsubscribe" in their subject? > >This filter could also forward these mails to the correct address: >hyperchem-request@hyper.com. > >Regards, >Udo > Another alternative is for the client (i.e. us) set up filters to trash all mail with unsubscribe in the subject. Todd Todd Richmond, Ph.D. Maestro X Technologies Protein Engineering richmond@alumni.caltech.edu Internet Consultants http://bebop.claremont.edu From: Birgit Grossmann [grossman@ruf.uni-freiburg.de] Sent: Monday, August 18, 1997 5:53 AM To: 'hyperchem@hyper.com' Subject: Problem with counterion Hello dear members of this ML :-) I currently calculate helicens (cyclic aromatic systems) and wanted to introduce Lithium as counterion. I started first with the neutral helicen and two lithiums, charge 0, spin 1, RHF. It seemed to work, giving positive charge on the Li. A second try on the "Monianion" with neutral helicen, one Li gave the message from HYPERCHEM: spin multi has to be 2 or 4, when I wanted to use the way described above. What is my mistake? Do I have to choose a completely different route for counterions? Thank you very much in advance. Birgit Grossmann From: Stavrev, Krassimir Sent: Monday, August 18, 1997 11:05 AM To: 'Birgit Grossmann' Subject: RE: Problem with counterion Birgit: You probably have an odd number of electrons in the second system, that's why the program complains. Check it out -> Li has a single valence electron; with a neutral non-radical, organic partner it may well be a doublet ground state. If so, use UHF instead. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Birgit Grossmann [SMTP:grossman@ruf.uni-freiburg.de] Sent: Monday, August 18, 1997 5:53 AM To: 'hyperchem@hyper.com' Subject: Problem with counterion Hello dear members of this ML :-) I currently calculate helicens (cyclic aromatic systems) and wanted to introduce Lithium as counterion. I started first with the neutral helicen and two lithiums, charge 0, spin 1, RHF. It seemed to work, giving positive charge on the Li. A second try on the "Monianion" with neutral helicen, one Li gave the message from HYPERCHEM: spin multi has to be 2 or 4, when I wanted to use the way described above. What is my mistake? Do I have to choose a completely different route for counterions? Thank you very much in advance. Birgit Grossmann From: Sandy Yates [sandy@ideafix.cps.unizar.es] Sent: Monday, August 18, 1997 1:52 PM To: Stavrev, Krassimir Cc: 'hyperchem@hyper.com' Subject: RE: filter for mails which contain 'unsubscribe'? | Udo: Thanks for the suggestions. Indeed, we are ready to supplement our | e-mail list-server with a NNTP news server which will be moderated and | will have no subscribe/unsubscribe features. We would appreciate | sending us any recommendations you may have for appropriate forums to | include on the new Hypercube News server. What about a TEACHING forum, ie one were people can submit problems; interesting scripts; molecules (*.hin etc) which they use in teaching. Have a look at the MathCAD 7.0 site at http://webserve.mathsoft.com/collab for a model system that works very nicely. You can read it with Netscape/IE, but cannot submit to it unless you are a MathCAD 7.0 user. GnuPlot get round the "unsubscribe" problem by attatching a single line to each message that says how to unsubscribe or get help from the mail server. I believe the mail server does this. I guess the bes for each of us to set up our own filter in the mean time. Except that I don't think my PINE 3.95 has such a facility. Sandy ------------------------------------------------------------------------ Sandy Yates / Area de Mecanica de Fluidos / Centro Politecnico Superior Maria de Luna, 3 / 50015 ZARAGOZA. SPAIN Phone: Spain +34 76 761000 ext 5045. Fax: Spain +34 76 761882 Email: sandy@ideafix.cps.unizar.es From: Stavrev, Krassimir Sent: Tuesday, August 19, 1997 9:15 AM To: 'Sandy Yates' Subject: RE: filter for mails which contain 'unsubscribe'? Sandy: I think this is a good idea. I'll add the teaching forum to the wish-list. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Sandy Yates [SMTP:sandy@ideafix.cps.unizar.es] Sent: Monday, August 18, 1997 1:52 PM To: Stavrev, Krassimir Cc: 'hyperchem@hyper.com' Subject: RE: filter for mails which contain 'unsubscribe'? | Udo: Thanks for the suggestions. Indeed, we are ready to supplement our | e-mail list-server with a NNTP news server which will be moderated and | will have no subscribe/unsubscribe features. We would appreciate | sending us any recommendations you may have for appropriate forums to | include on the new Hypercube News server. What about a TEACHING forum, ie one were people can submit problems; interesting scripts; molecules (*.hin etc) which they use in teaching. Have a look at the MathCAD 7.0 site at http://webserve.mathsoft.com/collab for a model system that works very nicely. You can read it with Netscape/IE, but cannot submit to it unless you are a MathCAD 7.0 user. GnuPlot get round the "unsubscribe" problem by attatching a single line to each message that says how to unsubscribe or get help from the mail server. I believe the mail server does this. I guess the bes for each of us to set up our own filter in the mean time. Except that I don't think my PINE 3.95 has such a facility. Sandy ------------------------------------------------------------------------ Sandy Yates / Area de Mecanica de Fluidos / Centro Politecnico Superior Maria de Luna, 3 / 50015 ZARAGOZA. SPAIN Phone: Spain +34 76 761000 ext 5045. Fax: Spain +34 76 761882 Email: sandy@ideafix.cps.unizar.es From: Dale L. Orth [orth@post.its.mcw.edu] Sent: Tuesday, August 19, 1997 6:59 PM To: hyperchem@hyper.com Subject: p chem lab Group, I'd like to use the ab initio capabilities of HyperChem 5.0 as a lab exercise in p chem 2. The students would be running on a Pentium 75 with 32 Mb memory, but would be patient even to the point of waiting a week for results. I'm thinking about something along the lines of examining the effect of basis sets on calculation time and accuracy, but am looking for advice. It seems likely that some advice (or even an already written lab or J. Chem. Ed. article) already exist. So before I reinvent the wheel, can anyone send me any suggestions? Thanks much in advance, Dale L. Orth Assistant Prof. of Chemistry and Physics Wisconsin Lutheran College orth@post.its.mcw.edu From: Sorin Filip [svfilip@L30.itim-cj.ro] Sent: Wednesday, August 20, 1997 4:05 PM To: hyperchem@hyper.com Subject: Which are the diffrerences ? Which are the differences between HyperChem ver. 3 and HyperChem ver. 5 ? I know: one is 3 and the other is 5, but something else ? Best regards, Sorin Filip. From: reissner@papa.uncp.edu Sent: Wednesday, August 20, 1997 7:19 AM To: HYPERCHEM@hyper.com Subject: Re: p chem lab The wheel has been invented, but there is is still agitated discussion as to how far o each of the three angles may deviate from 120 . :) Certainly such a project would be a good opportunity for a substantial "cooperative learning" component, a la Richard Felder. Let's have more discussion (or references?) on how this might work specifically. John John E. Reissner The University of North Carolina at Pembroke post: PO Box 1510 hand: 1 University Drive Pembroke, NC 28372-1510 USA reissner@papa.uncp.edu vox: (910)521-6425 fax: (910)521-6649 From: Stavrev, Krassimir Sent: Wednesday, August 20, 1997 8:54 AM To: 'Sorin Filip' Subject: RE: Which are the diffrerences ? Sorin: HyperChem 3 is an old version which we don't support anymore. To my knowledge it has unsophisticated GUI and just molecular mechanics force fields. HyperChem 5 includes semiempirical and ab-initio methods, 3D graphics and renderings, lot of properties that can be examined, including electronic and vibrational spectra, and many more. For additional information, please see Products at www.hyper.com . Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Sorin Filip [SMTP:svfilip@L30.itim-cj.ro] Sent: Wednesday, August 20, 1997 4:05 PM To: hyperchem@hyper.com Subject: Which are the diffrerences ? Which are the differences between HyperChem ver. 3 and HyperChem ver. 5 ? I know: one is 3 and the other is 5, but something else ? Best regards, Sorin Filip. From: Stavrev, Krassimir Sent: Wednesday, August 20, 1997 10:07 AM To: 'Dale L. Orth' Cc: 'hyperchem@hyper.com' Subject: RE: p chem lab Dale: There is an excellent lecture on similar subject written by John Watts, QTP, which he presented at the Florida School on Applied MO Theory at the University of Florida in Gainesville (1993). The attendees were mostly under/graduate students. The lecture covers the basics of Hartree-Fock theory, differences between Slater and Gaussian orbitals, explains in a simple way the meaning of general ab-initio terms such as contraction coefficients, basis set exponents, etc., shows basis set effects on molecular properties, and compares semiempirical methods with ab-initio theory on several examples, mostly small molecules. The paper could be useful as all these methods are available in HyperChem 5. The lecture is 22 pages long. Try to obtain a copy from the library first; you may also try to contact John at watts@qtp.ufl.edu, if he has any reprints left. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Dale L. Orth [SMTP:orth@post.its.mcw.edu] Sent: Tuesday, August 19, 1997 6:59 PM To: hyperchem@hyper.com Subject: p chem lab Group, I'd like to use the ab initio capabilities of HyperChem 5.0 as a lab exercise in p chem 2. The students would be running on a Pentium 75 with 32 Mb memory, but would be patient even to the point of waiting a week for results. I'm thinking about something along the lines of examining the effect of basis sets on calculation time and accuracy, but am looking for advice. It seems likely that some advice (or even an already written lab or J. Chem. Ed. article) already exist. So before I reinvent the wheel, can anyone send me any suggestions? Thanks much in advance, Dale L. Orth Assistant Prof. of Chemistry and Physics Wisconsin Lutheran College orth@post.its.mcw.edu From: Pastorek, Christine [pastorekc@quintessence.chem.orst.edu] Sent: Wednesday, August 20, 1997 2:29 PM To: 'hyperchem@hyper.com' Subject: re: PChem Lab and computational chemistry The following reference may be of interest. In our last term of Experimental Chemistry for chemistry majors, our students compare measured values from the HCl/DCl experiment (Expt. 37 in Shoemaker/Garland/Nibler, Experiments in Physical Chemistry, 6th Ed., 1996) with those they calculate using ab initio quantum methods. The project is described in SGN, Chapter III, p 85-87, a section on Quantum Mechanical Programs. Williams, Darren L.; Minarik, Phillip R.; Nibler, Joseph W. PC Calculations Using Gaussian for Windows J. Chem. Educ. 1996 73 608. (Jul 1996) Christine Pastorek, Ph. D. Department of Chemistry Oregon State University Gilbert Hall 153 Corvallis, OR 97331-4003 Voice: (541) 737-6732 FAX: (541) 737-2062 Internet: pastorekc@chem.orst.edu From: Marcio Cyrillo - pos [cyrillo@ifi.unicamp.br] Sent: Wednesday, August 20, 1997 3:19 PM To: hyperchem@hyper.com Subject: Virtual Drive Dear HyperChemists, Some time ago I had a look at the files that contain former mails from this list and I found something very interesting. It was an explanation about how to use a virtual drive (set up via DOS) so that HyperChem could do calculations much faster. Unfortunately I haven't been able to find this message again and now I am very interested in how to actually implement this in my computer since much of my present calculations are consuming too much cpu time. I would be very gratefull If someone could help me either sending me that mail (probably from 1996) or a new one with the necessary steps to set up this (or similar tip) in a Pentium. Thanks in advance, M.C. =-------------------------------------------------= Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo Graduate Student State University of Campinas - Unicamp Campinas - SP - Brazil Applied Physics Department room 82 - phone +55 19 788 4075 home: +55 19 234 3494 From: Joel Polowin [joelp@agiss.com] Sent: Wednesday, August 20, 1997 5:28 PM To: 'hyperchem@hyper.com' Subject: HyperChem toolbar buttons deleted I just discovered that by double-clicking on several of the toolbar buttons in HyperChem 5, a "Customize Toolbar" dialogue box can be brought up. This allows one to change the spacing of the toolbar buttons by adding or deleting separators, and to remove existing toolbar buttons. After an existing button has been removed and the dialogue box has been closed, there seems to be no way to bring that button back except to restart HyperChem. This can temporarily leave one without access to the drawing tool, selection tool, translation and rotation tools, etc. It *appears* that it is the "standard" toolbar buttons that have this effect: the "Clear the workspace" button, load and save buttons, cut, copy and paste buttons, etc. It's another one of those "don't do that, then" bugs. Joel joelp@agiss.com From: Graham Wills-Johnson [RCMWJ@bunyip.ph.rmit.edu.au] Sent: Thursday, August 21, 1997 8:31 AM To: Marcio Cyrillo - pos Cc: hyperchem@hyper.com Subject: Re: Virtual Drive > From: Marcio Cyrillo - pos > Subject: Virtual Drive > To: hyperchem@hyper.com (HyperChem list) > Date: Wed, 20 Aug 1997 16:19:08 -0300 (EST) > Dear HyperChemists, > > Some time ago I had a look at the files that contain former mails > from this list and I found something very interesting. It was an > explanation about how to use a virtual drive (set up via DOS) so that > HyperChem could do calculations much faster. > Unfortunately I haven't been able to find this message again Hello Marcio I am not a salesman for InfoSelect - but I do on a routine basis slot all my hyper.com stuff into it. A search on "virtual" produced the two notes I have pasted in below... I'm not sure they exactly cover your case, but that is what the one-word search produced. Cheers Graham Wills-Johnson Department of Applied Chemistry, RMIT Melbourne, Australia. Date sent: Mon, 27 May 96 10:47:58 -0400 From: polowin@hyper.hyper.com (Joel Polowin) To: tim.porter@nau.edu, hyperchem@hyper.com Subject: Re: large molecules > From: tim.porter@nau.edu > Date: Fri, 24 May 1996 10:47:31 -0700 > > I am attempting to do an AM1 calculation on a very large molecule (916 > atoms, I know it is a century-long calculation!) using HyperChem 4.5 for > windows. On startup of the single point calculation, the system indicates > it is out of memory and stops the calculation. My question is twofold: > about how much "memory" would I need to do this calculation (about 3500 > orbitals), and if I dont have this much physical memory in the computer, > why will the systen not simply use disk space as virtual memory?? HyperChem *will* use virtual memory; when you start a calculation, it requests memory allocation from Windows, and Windows tries to do this from the available real and virtual RAM. But, to quote from our document on memory requirements, SCF Calculation --------------- The major contribution to memory usage (not the only one) for a 'standard' RHF calculation is 104 * (Number of orbitals)^2 bytes. If you are doing other kinds of calculation, additional memory is required: UHF: + 40 * (Number of orbitals)^2 bytes Convergence accelerator: + 160 * (Number of orbitals)^2 bytes Gradient Calculation -------------------- HyperChem computes the gradient for all kinds of calculation, so even for a single point calculation to complete, you will need space for a gradient evaluation. The gradient requirements are in addition to the SCF requirements. In the following expression, NHA = "non-hydrogen atoms", HA = "Hydrogen atoms". Memory required = 2400 * NHA * (NHA - 1) + 440 * NHA * HA + 24 * HA * (HA-1) bytes. So the amount of memory required for the RHF calculation would be about 1.27 Gb; if you're doing UHF, add 490 Mb; if you're using the convergence accelerator, add 1.96 Gb. Assuming that you've got about 700 non-hydrogen atoms and 216 hydrogen atoms, the gradient calculation requires about another 1.24 Gb. You would therefore need to have a minimum of about 2.5 Gb of hard drive space allocated as virtual memory. To do the matrix calculations, another requirement is real RAM space of 8 bytes * (#orbitals)^2 -- in this case, nearly 100 Mb. I think that you will need to reduce the scale of your calculations. Bear in mind that century-long calculations are probably not practical; not only is it *extremely* unlikely that you could keep your computer running continuously for more than a few years, but if you just wait a few years, the computers available then will probably be much more powerful! Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. Date sent: Mon, 29 Jan 96 10:45:17 -0500 From: polowin@hyper.hyper.com (Joel Polowin) To: "Alexey A. Kubasov" , hyperchem@hyper.com Subject: Re: help > From: "Alexey A. Kubasov" > Date: Mon, 29 Jan 1996 12:35:30 +0300 (GMT+0300) > > My scientific interests are catalysis and adsorption on zeolites > and various oxides. Now I want to do semi-empirical calculations > of some simple molecules (water,ethanol, ethylene) with fragments > modeling zeolite structure. I know a little about Hyperchem and > therefore I have some questions. > > 1. May I use HyperChem for such calculations (about 200 atoms)? Yes, in principle. Calculations of this size will probably require a lot of RAM and/or virtual memory (swap space) to run. You may need to increase the amount of RAM in your computer to get the calculations to run in reasonable time. > 2. May I use Al and Si parameters build in the standard program > or I ought to change them? If the parameters are present in the sets that we supply, they should be suitable for any purpose, I think. The situation is not the same as for molecular mechanics, in which atom parameters are optimised for specific chemical environments. > 3. Where I may find proper parameters (InterNet or other) if it > is necessary to change them? Asking on this mailing list is one possible source. Another is the Computational Chemistry mailing list -- to subscribe to that, write to the list coordinator at CHEMISTRY-REQUEST@ccl.osc.edu . Asking on the sci.chem newsgroup may also be useful. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. set up this (or similar tip) in a Pentium. > Thanks in advance, > > M.C. > > =-------------------------------------------------= > Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo > Graduate Student > State University of Campinas - Unicamp > Campinas - SP - Brazil > Applied Physics Department > room 82 - phone +55 19 788 4075 > home: +55 19 234 3494 > From: Dirk Dettmering [dettmer@pharmazie.uni-marburg.de] Sent: Thursday, August 21, 1997 5:06 AM To: hyperchem@hyper.com Subject: I can't get unsubscribed !!! First of all to all readers of this list my deep excuse for disturbing you with another mail about unsubscribing. Dear maintainer of this mailing list, 'til now I tried 8 times to get unsubscribed from this list. I tried several times to write to hyperchem-request@hyper.com with nothing else then unsubscribe hyperchem and other combinations in the mail body and also the same in the subject field. But up to now I get still mails from the list. I now understand why so many mails are posted here to unsubscribe from the list. Please get me out from the list as soon as possible and check your mail system why it doesn't understand the mail command to unsubscribe. Beg my pardon for disturbing you Hoping that you never hear anything else from me Yours Dirk Dettmering **************************************************************************** ************ * Dirk Dettmering Email: Dettmer@pharmazie.uni-marburg.de * * Philipps-Universität Marburg - FB Pharmazie und Lebensmittelchemie * * Philipps University Marburg - Department of Pharmacy - Germany * * http://www.pharmazie.uni-marburg.de//fbpharmazie/pharmchemie/akimming/ag-imm .html * **************************************************************************** ************ From: Stavrev, Krassimir Sent: Thursday, August 21, 1997 9:27 AM To: 'Dirk Dettmering' Subject: RE: I can't get unsubscribed !!! Dirk: I signed your name off the list server. BTW, for some reason, your name was added twice to the list as follows: dettmer@pharmazie.uni-marburg.de Dirk Dettmering You probably subscribed twice from different mailtools or so, and that was causing the trouble. I couldn't find any other duplicates on the list as yours. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Dirk Dettmering [SMTP:dettmer@pharmazie.uni-marburg.de] Sent: Thursday, August 21, 1997 5:06 AM To: hyperchem@hyper.com Subject: I can't get unsubscribed !!! First of all to all readers of this list my deep excuse for disturbing you with another mail about unsubscribing. Dear maintainer of this mailing list, 'til now I tried 8 times to get unsubscribed from this list. I tried several times to write to hyperchem-request@hyper.com with nothing else then unsubscribe hyperchem and other combinations in the mail body and also the same in the subject field. But up to now I get still mails from the list. I now understand why so many mails are posted here to unsubscribe from the list. Please get me out from the list as soon as possible and check your mail system why it doesn't understand the mail command to unsubscribe. Beg my pardon for disturbing you Hoping that you never hear anything else from me Yours Dirk Dettmering **************************************************************************** ************ * Dirk Dettmering Email: Dettmer@pharmazie.uni-marburg.de * * Philipps-Universität Marburg - FB Pharmazie und Lebensmittelchemie * * Philipps University Marburg - Department of Pharmacy - Germany * * http://www.pharmazie.uni-marburg.de//fbpharmazie/pharmchemie/akimming/ag-imm .html * **************************************************************************** ************ From: Marcio Cyrillo - pos [cyrillo@ifi.unicamp.br] Sent: Thursday, August 21, 1997 8:56 AM To: hyperchem@hyper.com Subject: Virtual Drive: thanks. Dear HyperChemists, This mail is just to thank you very much for your help. I've appreciated very much the messages I've received so far. I'll answer the list with a summary soon. Thanks again, Cyrillo =-------------------------------------------------= Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo Graduate Student State University of Campinas - Unicamp Campinas - SP - Brazil Applied Physics Department room 82 - phone +55 19 788 4075 home: +55 19 234 3494 =-------------------------------------------------= From: jsalb@ix.netcom.com Sent: Thursday, August 21, 1997 9:18 AM To: Dirk Dettmering Cc: hyperchem@hyper.com Subject: Re: I can't get unsubscribed !!! All mailing list software has bugs. Unsubscribing will be available in the next version of the HyperChem mailing list. Jesse Salb On Thu, 21 Aug 1997 11:06:19 +0200, you wrote: >First of all to all readers of this list my deep excuse for disturbing you >with another mail about unsubscribing. > >Dear maintainer of this mailing list, > >'til now I tried 8 times to get unsubscribed from this list. I tried >several times to write to hyperchem-request@hyper.com with nothing else >then unsubscribe hyperchem and other combinations in the mail body and also >the same in the subject field. But up to now I get still mails from the list. > >I now understand why so many mails are posted here to unsubscribe from the >list. > >Please get me out from the list as soon as possible and check your mail >system why it doesn't understand the mail command to unsubscribe. > > >Beg my pardon for disturbing you > >Hoping that you never hear anything else from me > > >Yours >Dirk Dettmering >**************************************************************************** >************ >* Dirk Dettmering Email: >Dettmer@pharmazie.uni-marburg.de * >* Philipps-Universität Marburg - FB Pharmazie und >Lebensmittelchemie * >* Philipps University Marburg - Department of Pharmacy - >Germany * >* >http://www.pharmazie.uni-marburg.de//fbpharmazie/pharmchemie/akimming/ag-imm >.html * >**************************************************************************** >************ From: Joel Polowin [joelp@agiss.com] Sent: Thursday, August 21, 1997 8:40 AM To: HyperChem list; 'Marcio Cyrillo - pos' Subject: RE: Virtual Drive Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo writes: > Some time ago I had a look at the files that contain former mails > from this list and I found something very interesting. It was an > explanation about how to use a virtual drive (set up via DOS) so that > HyperChem could do calculations much faster. > Unfortunately I haven't been able to find this message again and > now I am very interested in how to actually implement this in my computer > since much of my present calculations are consuming too much cpu time. Using a virtual drive saves time *only* if it is used as an alternative to reading and writing from a hard drive -- for example, if you are using log files, or opening and closing a lot of structure files. This is because file operations are much faster in memory than on a hard drive. A virtual drive will not affect the speed of regular calculations. To set up a virtual drive, you need to include RAMDRIVE.SYS in the list of system drivers (I think that's in CONFIG.SYS). There is information about it on the Microsoft information website, I think -- http://www.microsoft.com . Joel joelp@agiss.com From: Maciej Turowski [turek@farmacja.amg.gda.pl] Sent: Thursday, August 21, 1997 12:51 PM To: Pastorek, Christine Cc: HyperChem User's Group Subject: Maciej Turowski; Re: PChem Lab and computational chemistry, deuterated compounds Dear Dr. Pastorek, In your last e-mail (included) to the HyperChem-discussion-list you say about the calculation of properties of the HCl vs. DCl. This is very interesting information for me!!! I try, since a long time, to find a way for calculating deuterated compounds (very many different ones) to establish their physicochemical properties (via QSAR methods) according to their chromatographic behaviour. Unfortunately, the only idea for "mimic"deuterium in HyperChem I have found, was to set the atomic mass of appropriate hydrogen to 2. This method doesnt seem to give the results of a great confidence. You tell about ab initio quantum methods for such calculations. Please, would it be possible for you to give me an information on the way you do perform it? Since you are the first person I have met, doing something with deuterated compound (I started with this problem just 4 months ago), your answer will "enligth"me in this matter. I am not professional quantum chemist, just pharmacist working on QSAR and drug design. Molecular modelling is just one of many tools I use (although is one of the most important), so maybe my question seems to be trivial for you. If so, then please, just give me an appropriate reference. Sending you best regards, Yours sincerely, Maciej Turowski, Ph.D. ---------- From: Pastorek, Christine To: 'hyperchem@hyper.com' Subject: re: PChem Lab and computational chemistry Date: Wednesday, August 20, 1997 3:29 PM The following reference may be of interest. In our last term of Experimental Chemistry for chemistry majors, our students compare measured values from the HCl/DCl experiment (Expt. 37 in Shoemaker/Garland/Nibler, Experiments in Physical Chemistry, 6th Ed., 1996) with those they calculate using ab initio quantum methods. The project is described in SGN, Chapter III, p 85-87, a section on Quantum Mechanical Programs. Williams, Darren L.; Minarik, Phillip R.; Nibler, Joseph W. PC Calculations Using Gaussian for Windows J. Chem. Educ. 1996 73 608. (Jul 1996) Christine Pastorek, Ph. D. Department of Chemistry Oregon State University Gilbert Hall 153 Corvallis, OR 97331-4003 Voice: (541) 737-6732 FAX: (541) 737-2062 Internet: pastorekc@chem.orst.edu From: Michael B. Bolger [bolger@zygote.hsc.usc.edu] Sent: Thursday, August 21, 1997 12:45 PM To: hyperchem@hyper.com Subject: Re: Copy/Paste ISIS 8/21/97 What happened to the chem501c.exe file in the support subdirectory of ftp.hyper.com? I just installed HyperChem 5.0 on a new computer and need the updated file to fix the ISIS draw bug. At 10:52 AM 1/17/97 -0500, you wrote: >Hi Nico and newsgroup, > >> With the new version of HyperChem (5.0) I#m trying to copy the molecule = >> as an ISIS-sketch to the clipboard and aftwerwards to paste it into = >> ISIS. Only thing that happens is an unrecoverable application error. = >> Additional nothing is saved in the clipboard. Any idea? > >You and a couple of others who have contacted our Support Desk >directly will be happy to know that we have made available a >patch for this particular problem. Please download the patch >from our ftp site, ftp.hyper.com, in the support directory. >The README file should be straightforward. > >Regards, >Victoria > > >------------ >Victoria Barclay, Ph.D. Manager, Scientific Support >Email to: barclay@hyper.com WWW: http://www.hyper.com/ > >Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 >Info requests to: info@hyper.com Support questions to: support@hyper.com >Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to >hyperchem-request@hyper.com; please do not send such administrative >messages to the group itself. > > > > From: Stavrev, Krassimir Sent: Thursday, August 21, 1997 2:08 PM To: 'Michael B. Bolger' Cc: 'hyperchem@hyper.com' Subject: RE: Copy/Paste ISIS Michael: This executable is not downloadable anymore. We supply users with it only upon request. Please ignore the link to it at ftp.hyper.com/support and the corresponding text in the FAQ section at the bottom of http://www.hyper.com/support/faq/faq27.html; the latter will be corrected correspondingly - thanks! I will email you a copy of the executable; let me know if you get it OK. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Michael B. Bolger [SMTP:bolger@zygote.hsc.usc.edu] Sent: Thursday, August 21, 1997 12:45 PM To: hyperchem@hyper.com Subject: Re: Copy/Paste ISIS 8/21/97 What happened to the chem501c.exe file in the support subdirectory of ftp.hyper.com? I just installed HyperChem 5.0 on a new computer and need the updated file to fix the ISIS draw bug. At 10:52 AM 1/17/97 -0500, you wrote: >Hi Nico and newsgroup, > >> With the new version of HyperChem (5.0) I#m trying to copy the molecule = >> as an ISIS-sketch to the clipboard and aftwerwards to paste it into = >> ISIS. Only thing that happens is an unrecoverable application error. = >> Additional nothing is saved in the clipboard. Any idea? > >You and a couple of others who have contacted our Support Desk >directly will be happy to know that we have made available a >patch for this particular problem. Please download the patch >from our ftp site, ftp.hyper.com, in the support directory. >The README file should be straightforward. > >Regards, >Victoria > > >------------ >Victoria Barclay, Ph.D. Manager, Scientific Support >Email to: barclay@hyper.com WWW: http://www.hyper.com/ > >Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 >Info requests to: info@hyper.com Support questions to: support@hyper.com >Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to >hyperchem-request@hyper.com; please do not send such administrative >messages to the group itself. > > > > From: Dirk Dettmering [dettmer@pharmazie.uni-marburg.de] Sent: Thursday, August 21, 1997 2:10 PM To: Stavrev, Krassimir Subject: RE: I can't get unsubscribed !!! Thanks a lot! BTW: I got several mails of other people who also couldn't get off the list. I forwarded your message to them !! Dirk Dettmering At 09:26 21.08.97 -0400, you wrote: >Dirk: I signed your name off the list server. BTW, for some reason, your >name was added twice to the list as follows: > >dettmer@pharmazie.uni-marburg.de >Dirk Dettmering > >You probably subscribed twice from different mailtools or so, and that >was causing the trouble. I couldn't find any other duplicates on the >list as yours. > >Regards, >Krassimir >--- >Krassimir Stavrev, PhD >Hypercube, Inc. Florida Science and Technology Park >1115 N.W. 4th Street Gainesville, Florida 32601 >Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 > > -----Original Message----- > From: Dirk Dettmering [SMTP:dettmer@pharmazie.uni-marburg.de] > Sent: Thursday, August 21, 1997 5:06 AM > To: hyperchem@hyper.com > Subject: I can't get unsubscribed !!! > > First of all to all readers of this list my deep excuse for >disturbing you > with another mail about unsubscribing. > > Dear maintainer of this mailing list, > > 'til now I tried 8 times to get unsubscribed from this list. I >tried > several times to write to hyperchem-request@hyper.com with >nothing else > then unsubscribe hyperchem and other combinations in the mail >body and also > the same in the subject field. But up to now I get still mails >from the list. > > I now understand why so many mails are posted here to >unsubscribe from the > list. > > Please get me out from the list as soon as possible and check >your mail > system why it doesn't understand the mail command to >unsubscribe. > > > Beg my pardon for disturbing you > > Hoping that you never hear anything else from me > > > Yours > Dirk Dettmering > >************************************************************************ >**** > ************ > * Dirk Dettmering Email: > Dettmer@pharmazie.uni-marburg.de * > * Philipps-Universität Marburg - FB Pharmazie und > Lebensmittelchemie * > * Philipps University Marburg - Department of >Pharmacy - > Germany * > * > >http://www.pharmazie.uni-marburg.de//fbpharmazie/pharmchemie/akimming/ag >-imm > .html * > >************************************************************************ >**** > ************ > **************************************************************************** ************ * Dirk Dettmering Email: Dettmer@pharmazie.uni-marburg.de * * Philipps-Universität Marburg - FB Pharmazie und Lebensmittelchemie * * Philipps University Marburg - Department of Pharmacy - Germany * * http://www.pharmazie.uni-marburg.de//fbpharmazie/pharmchemie/akimming/ag-imm .html * **************************************************************************** ************ From: benk@arai.scw.che.tohoku.ac.jp Sent: Thursday, August 21, 1997 8:56 PM To: hyperchem@hyper.com Subject: I can't unsubscribe Apologies to all other members of this hyperchem listing. This message is for the hyperchem@hyper.com administrator. I have tried to unsubscribe (I will be away for some time) via the address: hyperchem-request@relay.hyper.com as was specified when I enlisted, but I get the error message below. ----- Transcript of session follows ----- 550 ... Host unknown (Name server: relay.hyper.com.: host not found) Could you please suggest to me the right way unsubscribe.( and subscribe when I return) Ben K. From: Stavrev, Krassimir Sent: Friday, August 22, 1997 8:21 AM To: 'benk@arai.scw.che.tohoku.ac.jp' Subject: RE: I can't unsubscribe Benk: You are off the list; for some reason your name was twice on it... Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: benk@arai.scw.che.tohoku.ac.jp [SMTP:benk@arai.scw.che.tohoku.ac.jp] Sent: Thursday, August 21, 1997 8:56 PM To: hyperchem@hyper.com Subject: I can't unsubscribe Apologies to all other members of this hyperchem listing. This message is for the hyperchem@hyper.com administrator. I have tried to unsubscribe (I will be away for some time) via the address: hyperchem-request@relay.hyper.com as was specified when I enlisted, but I get the error message below. ----- Transcript of session follows ----- 550 ... Host unknown (Name server: relay.hyper.com.: host not found) Could you please suggest to me the right way unsubscribe.( and subscribe when I return) Ben K. From: Stavrev, Krassimir Sent: Friday, August 22, 1997 4:43 PM To: 'hyperchem@hyper.com' Subject: RE: p chem lab - update Dear all: There seems to be a significant interest in the lecture I advertised recently to the newsgroup. John Watts told me that he has received so far 10 reprint requests and will hardly be able to respond to all of them. It also turned out that the original lecture on Hartree-Fock theory was written and presented at the previous school on applied MO theory, in 1992, by Rod Bartlett. More detailed tutorial on applications of post-Hartree-Fock methods is published by R. Bartlett and J. Stanton, Reviews in Computational Chemistry, K.B. Lipkowitz and D.B. Boyd, Eds., vol.5, VCH, New York (1994), p.65. Given the obvious interest in the subject, I am posting the scanned original lecture with Rod's permission. It is now downloadable from ftp://ftp.hyper.com/support/lecture.zip. You will need a jpg-viewer to see/print the individual pages. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Stavrev, Krassimir Sent: Wednesday, August 20, 1997 10:07 AM To: 'Dale L. Orth' Cc: 'hyperchem@hyper.com' Subject: RE: p chem lab Dale: There is an excellent lecture on similar subject written by John Watts, QTP, which he presented at the Florida School on Applied MO Theory at the University of Florida in Gainesville (1993). The attendees were mostly under/graduate students. The lecture covers the basics of Hartree-Fock theory, differences between Slater and Gaussian orbitals, explains in a simple way the meaning of general ab-initio terms such as contraction coefficients, basis set exponents, etc., shows basis set effects on molecular properties, and compares semiempirical methods with ab-initio theory on several examples, mostly small molecules. The paper could be useful as all these methods are available in HyperChem 5. The lecture is 22 pages long. Try to obtain a copy from the library first; you may also try to contact John at watts@qtp.ufl.edu, if he has any reprints left. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Dale L. Orth [SMTP:orth@post.its.mcw.edu] Sent: Tuesday, August 19, 1997 6:59 PM To: hyperchem@hyper.com Subject: p chem lab Group, I'd like to use the ab initio capabilities of HyperChem 5.0 as a lab exercise in p chem 2. The students would be running on a Pentium 75 with 32 Mb memory, but would be patient even to the point of waiting a week for results. I'm thinking about something along the lines of examining the effect of basis sets on calculation time and accuracy, but am looking for advice. It seems likely that some advice (or even an already written lab or J. Chem. Ed. article) already exist. So before I reinvent the wheel, can anyone send me any suggestions? Thanks much in advance, Dale L. Orth Assistant Prof. of Chemistry and Physics Wisconsin Lutheran College orth@post.its.mcw.edu From: Arthur Cammers [cammers@caribe.chem.uky.edu] Sent: Friday, August 22, 1997 7:11 PM To: hyperchem Dear Hyperchemists: I have parameterized mm+ for a certain kind of molecule. However when I power up the minimization protocol I still get the following messages. Do the statements about default parameters mean that I have not completely defined the parameters set for all the bends and torsions or does this mean something else entirely. ==================================== Hyperchem tells me in the chem.log: PolakRibiere optimizer Default parameters being used for torsions... Default parameters being used for bends... Starting MM+ calculation for IRIX 5.x version 4.5 (Serial No. 600-10001000) Thanks Arthur Cammers-Goodwin Assistant Professor of Chemistry Department of Chemistry-Organic Division University of Kentucky acgood1@pop.uky.edu http://www.chem.uky.edu/research/cammers/cammerscv.html From: Stavrev, Krassimir Sent: Friday, August 22, 1997 5:20 PM To: 'Arthur Cammers' Subject: RE: Arthur: See the computational chemistry manual on the default MM+ force field. HyperChem switches to it when it fails to find a particular force field parameter and applies the default scheme only to this particular parameter which is missing. If the number of atom types in the system N is large, it may well be that not all the torsions or bends can be specified, as, for example, the number of torsions grows with the fourth power of N. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Arthur Cammers [SMTP:cammers@caribe.chem.uky.edu] Sent: Friday, August 22, 1997 7:11 PM To: hyperchem Subject: Dear Hyperchemists: I have parameterized mm+ for a certain kind of molecule. However when I power up the minimization protocol I still get the following messages. Do the statements about default parameters mean that I have not completely defined the parameters set for all the bends and torsions or does this mean something else entirely. ==================================== Hyperchem tells me in the chem.log: PolakRibiere optimizer Default parameters being used for torsions... Default parameters being used for bends... Starting MM+ calculation for IRIX 5.x version 4.5 (Serial No. 600-10001000) Thanks Arthur Cammers-Goodwin Assistant Professor of Chemistry Department of Chemistry-Organic Division University of Kentucky acgood1@pop.uky.edu http://www.chem.uky.edu/research/cammers/cammerscv.html From: Sandy Yates [sandy@ideafix.cps.unizar.es] Sent: Saturday, August 23, 1997 8:58 AM To: Stavrev, Krassimir Subject: RE: p chem lab - update Krassimir, Thanks for making the lecture notes available. I was interested in purusing them too. I held back from rquesting them as I anticipated a large response and I did not what to add to John Watt's work load. Good idea to provide scanned images. Final point, I am about to transfer to a new position at Edinburgh University, UK. So, I will want to "unsubscribe" from this addres and re-subscribe to prrls08@holyrood.ed.ac.uk. What can I do to facilitate this given that the listserver is a bit sticky at the moment. It it can be done from the HyperCube side then I would be pleased to be transfered to the new account immediately as this account is already fully functional. I seem te remember the the mail server for HyperCube has been pleagued by many problems over the last couple of years! Regards, Sandy | Given the obvious interest in the subject, I am posting the scanned | original lecture with Rod's permission. It is now downloadable from | ftp://ftp.hyper.com/support/lecture.zip. You will need a jpg-viewer to | see/print the individual pages. ----------------------------------------------------------------------- Sandy Yates / University of Edinburgh / Dept of Chemistry (Physical) Joseph Black Building / West Mains Road / EH9 3JJ Tlf: (+44) 131 650 4742 / Fax: (+44) 131 650 4743 email: prrls08@holyrood.ed.ac.uk From: jolanala@phys.amu.edu.pl Sent: Sunday, August 24, 1997 3:01 PM To: hyperchem@hyper.com Subject: parameters for In Dear Hyperchem users, Are the parametres for In (AM1 and ZINDO/1 methods) available? I will be grateful for any information, Jolanta Latosinska From: vei@tau.ucg.ie Sent: Thursday, August 21, 1997 9:50 AM To: chemistry@osc.edu Please make the following information available on your mailing list. ************************* First Electronic Analytical Chemistry mailing list ************************* The conference will take place over the internet in early November and will take the form of previous electronic conferences which were very successful. ECCC1 & ECCC2 First and Second Electronic Computational Chemistry http://hackberry.chem.niu.edu:70/0/ECCC/homepage.html MGM EC1 & EC2 First and Second Electronic Molecular Graphics and Modelling Conference http://bellatrix.pcl.ox.ac.uk/egc/ http://bellatrix.pcl.ox.ac.uk/egc2/home.html ECHET96 Electronic Conference on Heterocyclic Chemistry http://www.ch.ic.ac.uk/ectoc/ehet96/ The software we are using this year is all JAVA based and very user friendly. The server has been moved to the dedicated http://www.vei.co.uk which we hope will further improve the service. Duke University in Florida has kindly offered to mirror the site for our U.S.A. connections. A mailing list has been set up to pave the way for the conference. To add your name to the list simply send an e-mail to ac-request@vei.co.uk leaving the subject line blank and subscribe as the message body. During the conference interaction, presentations and discussions will take place via the Internet using a Java-based virtual conference centre, WWW-based discussion forums and the electronic mailing list. Prof Charles H. Lochmuller will give details of the conference in the next issue of Critical Reviews in Analytical Chemistry and is considering an edition which presented papers from the conference. If you have any questions then please don't hesitate to ask. Looking forward to hearing from you, All the best, Gabriel Birrane AC Organiser gabriel@vei.co.uk http://www.vei.co.uk --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.osc.edu: Everybody | CHEMISTRY-REQUEST@ccl.osc.edu: Coordinator MAILSERV@ccl.osc.edu: HELP CHEMISTRY or HELP SEARCH | Gopher: ccl.osc.edu 73 Anon. ftp: ccl.osc.edu | CHEMISTRY-SEARCH@ccl.osc.edu -- archive search Web: http://ccl.osc.edu/chemistry.html --- From: Stavrev, Krassimir Sent: Monday, August 25, 1997 9:25 AM To: 'jolanala@phys.amu.edu.pl' Subject: RE: parameters for In Jolanta: Indium is parametrized in PM3 which is an advanced SE Hamiltonian. You can check in the literature what was the success with In compounds. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: jolanala@phys.amu.edu.pl [SMTP:jolanala@phys.amu.edu.pl] Sent: Sunday, August 24, 1997 3:01 PM To: hyperchem@hyper.com Subject: parameters for In Dear Hyperchem users, Are the parametres for In (AM1 and ZINDO/1 methods) available? I will be grateful for any information, Jolanta Latosinska From: Stavrev, Krassimir Sent: Monday, August 25, 1997 9:47 AM To: 'Sandy Yates' Subject: RE: p chem lab - update Sandy: I'm sorry, but you'll need to un/subscribe to the listserver as shown on the Web, http://www.hyper.com/support/join_mail.html. The list server is functioning as usual, some people just had doubled e-mail addresses or mail forwarded to them from previous accounts. Regards, Krassimir PS: Your status is fine. Previous email address is gone, the new is on - you did it OK. --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Sandy Yates [SMTP:sandy@ideafix.cps.unizar.es] Sent: Saturday, August 23, 1997 8:58 AM To: Stavrev, Krassimir Subject: RE: p chem lab - update Krassimir, Thanks for making the lecture notes available. I was interested in purusing them too. I held back from rquesting them as I anticipated a large response and I did not what to add to John Watt's work load. Good idea to provide scanned images. Final point, I am about to transfer to a new position at Edinburgh University, UK. So, I will want to "unsubscribe" from this addres and re-subscribe to prrls08@holyrood.ed.ac.uk. What can I do to facilitate this given that the listserver is a bit sticky at the moment. It it can be done from the HyperCube side then I would be pleased to be transfered to the new account immediately as this account is already fully functional. I seem te remember the the mail server for HyperCube has been pleagued by many problems over the last couple of years! Regards, Sandy | Given the obvious interest in the subject, I am posting the scanned | original lecture with Rod's permission. It is now downloadable from | ftp://ftp.hyper.com/support/lecture.zip. You will need a jpg-viewer to | see/print the individual pages. ----------------------------------------------------------------------- Sandy Yates / University of Edinburgh / Dept of Chemistry (Physical) Joseph Black Building / West Mains Road / EH9 3JJ Tlf: (+44) 131 650 4742 / Fax: (+44) 131 650 4743 email: prrls08@holyrood.ed.ac.uk From: Steven Clarke [clarkes@Chem.LSA.umich.edu] Sent: Monday, August 25, 1997 11:09 AM To: hyperchem@hyper.com Subject: HC 5.0 as a service in NT 4.0 Hi We recently migrated to NT 4.0 and HC 5.0. I admit to being a NT novice, but I'm trying to learn. What I'd like to do is set up Hyperchem to do long calculations in the background when even when no one (or better yet, especially when) is logged into the machine. It seem this should be possible with NT services. I would like to set up ndo.exe as a service in the background. Can anyone tell me is this would work, any hints on how to get it set up, or any pointers to FAQs or sections of NT or HC manuals that tell me how to do this? Thanks for your help Steve ************************************************************* * STEVEN CLARKE * ************************************************************* * Graduate Student * E-mail : CLARKES@Chem.Lsa.Umich.Edu * * Dept. of Chemistry * Post : 930 North University Ave * * Univ. of Michigan * : Ann Arbor MI 48109-1055 * ************************************************************* From: jolanala@phys.amu.edu.pl Sent: Monday, August 25, 1997 2:54 PM To: Stavrev, Krassimir Subject: RE: parameters for In Thank you very much for your mail and help. I know that indium is parametrized in PM3, but the results for my compounds obtained by the PM3 method are not good. That is the reason why I am looking for the indium parametrization for AM1 or ZINDO/1. Best regards, Jolanta From: Stavrev, Krassimir Sent: Monday, August 25, 1997 1:11 PM To: 'Steven Clarke' Subject: RE: HC 5.0 as a service in NT 4.0 Steven: No, HyperChem 5 cannot be run as a background job under NT 4. Server applications typically run as NT services (Web servers, FTP servers, etc.); HyperChem does not run as a service but as a user application. BTW you will need HC-5.01 to run effectively under NT4 - is that what you have - serial#? Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Steven Clarke [SMTP:clarkes@Chem.LSA.umich.edu] Sent: Monday, August 25, 1997 11:09 AM To: hyperchem@hyper.com Subject: HC 5.0 as a service in NT 4.0 Hi We recently migrated to NT 4.0 and HC 5.0. I admit to being a NT novice, but I'm trying to learn. What I'd like to do is set up Hyperchem to do long calculations in the background when even when no one (or better yet, especially when) is logged into the machine. It seem this should be possible with NT services. I would like to set up ndo.exe as a service in the background. Can anyone tell me is this would work, any hints on how to get it set up, or any pointers to FAQs or sections of NT or HC manuals that tell me how to do this? Thanks for your help Steve ************************************************************* * STEVEN CLARKE * ************************************************************* * Graduate Student * E-mail : CLARKES@Chem.Lsa.Umich.Edu * * Dept. of Chemistry * Post : 930 North University Ave * * Univ. of Michigan * : Ann Arbor MI 48109-1055 * ************************************************************* From: Stavrev, Krassimir Sent: Tuesday, August 26, 1997 9:15 AM To: 'R.A.Carney@chemistry.leeds.ac.uk' Subject: RE: parameter files Richy: You are probably trying to run semi-empirical calculation with selected atom(s). This error message appears when the program is confused and does not know how to form the QM/MM regions. The simplest solution would be to deselect all atoms by a right-mouse-button click outside the molecule. Then the calculation should proceed OK. If you want to set up mixed-mode, QM/MM, calculations, please see the GS manual, chap.13, and the CC manual for the theoretical approach employed in HyperChem, chap.12. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Richy C [SMTP:richardc@chemistry.leeds.ac.uk] Sent: Tuesday, August 26, 1997 7:47 AM To: Hyperchem Subject: parameter files I am atempting to carry out some semi-empirical single point energies on a system in order to look at the electrostatic maps. On hitting compute single point I recieve the error message "Error message recieved from node=0 Capping atom X with atomic number Y: the slater exponant of s orbital is less than or equal to zero, please check your parameter file am1_1.abp." This message is recieved for various atoms in the system capped with various atomic numbers. On checking the file am1_1.abp however on most occations the slater exponant for the quoted atomic number is greater than zero. Another query would be, if the slater exponant were zero or below what should I change it to to correct it. Cheers in advance for any help anyone could offer. Yours Richy C From: steve_rogers@ici.com Sent: Tuesday, August 26, 1997 12:10 PM To: - (052)hyperchem (a) hyper.com Subject: RE: p chem lab - update Krassimir, I tried to ftp the lecture.zip file logged in as anonymous and got the message "permission denied" even though the file permissions indicated it is globally readable. Any suggestions? Steve Rogers ICI Technology UK From: Stavrev, Krassimir Sent: Tuesday, August 26, 1997 1:12 PM To: 'hyperchem@hyper.com' Subject: RE: p chem lab - update To download from our ftp-server you need to login as anonymous user with your e-mail address as a password and go to /support (use 'bin' to download binaries), or use Netscape/IE, type ftp://ftp.hyper.com/support in the Location window and hit Return. This should bring you to the same download directory. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: steve_rogers@ici.com [SMTP:steve_rogers@ici.com] Sent: Tuesday, August 26, 1997 12:10 PM To: - (052)hyperchem (a) hyper.com Subject: RE: p chem lab - update Krassimir, I tried to ftp the lecture.zip file logged in as anonymous and got the message "permission denied" even though the file permissions indicated it is globally readable. Any suggestions? Steve Rogers ICI Technology UK From: Maciej Turowski [turek@farmacja.amg.gda.pl] Sent: Tuesday, August 26, 1997 1:17 PM To: HyperChem User's Group Subject: Dipole moment Dear User's Group, my question, I suspect, might seem trivial to most of you, but I think that the asking is the best way to know. Additionally, I'm thousand miles away from my licensed manuals now (since I'm on the other continent, just with my software); I am a pharmacist not chemist (especially computational one!)..., I like simple questions and simple, valuable answers, so: How to get (numerically, on the paper and directly) a value of dipole moment from MOLECULAR MECHANICS force field calculation? I presume the following situation: -> molecule has certain partial charges (from the semi-empirical optimization or ChemPlus), -> then is optimized by, for example, MM+ force field, -> I wanna get a dipole moment of my energy optimized (MM+) structure. Is it possible at all? I alway get my "numbers", electronic descriptors (since I do QSAR analysis and "drug design") from the log-file, after semi-empirical and ab-initio optimization, or from the "QSAR-properties" item (ChemPlus). Thank you very much for any help. Best greetings from Argentina, Maciej Turowski, Ph.D. From: Stavrev, Krassimir Sent: Tuesday, August 26, 1997 1:25 PM To: 'Maciej Turowski' Subject: RE: Dipole moment Maciej: Start a log file and use Mechanics PrintLevel 2 or higher. The dipole moment with its components should be in the output file. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Maciej Turowski [SMTP:turek@farmacja.amg.gda.pl] Sent: Tuesday, August 26, 1997 1:17 PM To: HyperChem User's Group Subject: Dipole moment Dear User's Group, my question, I suspect, might seem trivial to most of you, but I think that the asking is the best way to know. Additionally, I'm thousand miles away from my licensed manuals now (since I'm on the other continent, just with my software); I am a pharmacist not chemist (especially computational one!)..., I like simple questions and simple, valuable answers, so: How to get (numerically, on the paper and directly) a value of dipole moment from MOLECULAR MECHANICS force field calculation? I presume the following situation: -> molecule has certain partial charges (from the semi-empirical optimization or ChemPlus), -> then is optimized by, for example, MM+ force field, -> I wanna get a dipole moment of my energy optimized (MM+) structure. Is it possible at all? I alway get my "numbers", electronic descriptors (since I do QSAR analysis and "drug design") from the log-file, after semi-empirical and ab-initio optimization, or from the "QSAR-properties" item (ChemPlus). Thank you very much for any help. Best greetings from Argentina, Maciej Turowski, Ph.D. From: ALLAN WILCOX [AWILCOX@centpharm.com] Sent: Tuesday, August 26, 1997 6:49 PM To: hyperchem@hyper.com Subject: Printer I am running Hyperchem 5.0 on Windows NT and can not print files to an Epsom Stylus Photo printer. I can print from other applications. I have reinstalled both the printer driver and Hyperchem, but that did not help. Please help. Allan Wilcox Centaur Pharmaceuticals, Inc. From: Kat Street [pcxks@unix.ccc.nottingham.ac.uk] Sent: Wednesday, August 27, 1997 6:30 AM To: steve_rogers@ici.com Cc: - (052)hyperchem (a) hyper.com Subject: RE: p chem lab - update I had this problem too, but discovered I could download the file using netscape with the address ftp://ftp.hyper.com/support/ Although it's pretty slow! Kat > Krassimir, > > I tried to ftp the lecture.zip file logged in as anonymous and got the message > "permission denied" even though the file permissions indicated it is globally > readable. Any suggestions? > From: Stavrev, Krassimir Sent: Wednesday, August 27, 1997 8:53 AM To: 'ALLAN WILCOX' Subject: RE: Printer Allan: To run HyperChem under NT you need to have version 5.01 (black CD) which we supply as a free upgrade to users who received 5.0 and have NT operating system. Printing problems under NT are outlined in FAQ #27 (also in #24) at www.hyper.com/support, under Frequently Asked Questions. See is this information helps. Let me know if you need CD replacement and/or the problem persists. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: ALLAN WILCOX [SMTP:AWILCOX@centpharm.com] Sent: Tuesday, August 26, 1997 6:49 PM To: hyperchem@hyper.com Subject: Printer I am running Hyperchem 5.0 on Windows NT and can not print files to an Epsom Stylus Photo printer. I can print from other applications. I have reinstalled both the printer driver and Hyperchem, but that did not help. Please help. Allan Wilcox Centaur Pharmaceuticals, Inc. From: Lynn E Brower [lbrower@mbt.com] Sent: Wednesday, August 27, 1997 3:20 PM To: hyperchem@hyper.com Subject: Problem with your email system 27 Aug 1997 To whom it may concern at HyperChem. Attached to this message is the result of a status search I requested on a message that appeared in my email this morning. The title of the message is listed in the status report given below. From that I am sure you can appreciate why I do not wish to receive any more of this type of message. I am addressing this to hyperchem@hyper.com because my status report indicates the offending email message may have come through your system. Currently I am a member of the HyperChem mailing list and this may be a source of the problem. I would appreciate your attention to this problem in trying to track down the original source of the message. If, as indicated, the message passed through your system I would appreciate any effort you could make to insure that messages such as this do not pass through your system to other recipients. Thank you for your attention in this matter. Lynn Brower Master Builders Inc. Copy of Status Report follows Status Distribution August 27, 1997 12:18:21 The message regarding "Re: Live Sex..NO VIDEO DELAY..Like TV!|" sent on August 27, 1997 09:19:52 was sent by Status Recipient Type To Name Domain NOTES Native Name CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI@ICI Foreign Native Name CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI\nICI Organization ICI Org Unit 1 RSCH Org Unit 2 GB Last Name Rogers First Name Steve DDA NOTES|CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI@ICI Recipients Status Reporters Type From Native Name hyperchem @ hyper.com Foreign Native Name hyperchem @ hyper.com\n\n\nINTERNET Status 769 Explanation Invalid recipient X.400 Status 65540 Explanation Unable to deliver mail due to ambiguous recipient name From: McLendon, Christopher E. [cem@hyper.com] Sent: Wednesday, August 27, 1997 3:37 PM To: 'hyperchem@hyper.com' Subject: New Posting Policies > Recently we have noticed a rise in the number of outside postings to > the > HyperChem List Server. In an effort to eliminate these unsolicited > postings (SPAMing), all messages posted to the HyperChem List Server > will now be moderated before distribution to list members. > > This new policy will be implemented over the next several days, during > which time, periods of inaccessibility to the list server may be > experienced. We apologize for any inconvenience this may cause. > > ---------- > Christopher E. McLendon, Director > Network Software Development > > Hypercube, Inc. "Good Chemistry" > From: naruta@ms.ifoc.kyushu-u.ac.jp Sent: Thursday, August 28, 1997 6:17 AM To: hyperchem@hyper.com Subject: Re: Printer I also encounted the same problem as mentioned by Allan. When you use non-postscript printer under NT 4.0 running HC 5.01, this trouble occurs. I got the patch from the Hypercube surver; ftp://ftp.hyper.com/support/chem501c.exe You can download it and rename this file 'chem.exe' and replace your current copy. More detailed information can be obtained FAQ #27 in Hypercube home page; http://www.hyoer.com/ Yoshi Naruta Kyushu University At 3:49 PM 97.8.26 -0700, ALLAN WILCOX wrote: ALLAN>I am running Hyperchem 5.0 on Windows NT and can not print files to an ALLAN>Epsom Stylus Photo printer. I can print from other applications. I have ALLAN>reinstalled both the printer driver and Hyperchem, but that did not ALLAN>help. Please help. ALLAN> ALLAN>Allan Wilcox ALLAN>Centaur Pharmaceuticals, Inc. From: steve_rogers@ici.com Sent: Thursday, August 28, 1997 6:24 AM To: - (052)hyperchem (a) hyper.com; - (052)cem (a) listserv.hyper.com Subject: Re: Problem with your email system 28 Aug 1997 To whom it may concern at HyperChem. I would like to make it quite clear that I was not the sender of the original offending message referred to in this email. I merely replied to the the hyperchem mailing list asking if such messages could be filtered out. The reply used the original title of the offending message. I expect an apology for the linking of my name to such messages which I consider is potentially libellous. I think is about time that you overhauled your email system to prevent such occurances. Steve Rogers ICI Technology Wilton UK To: hyperchem @ hyper.com @ INTERNET cc: From: cem @ listserv.hyper.com @ INTERNET Date: 08/27/97 11:33:28 PM Subject: Problem with your email system 27 Aug 1997 To whom it may concern at HyperChem. Attached to this message is the result of a status search I requested on a message that appeared in my email this morning. The title of the message is listed in the status report given below. From that I am sure you can appreciate why I do not wish to receive any more of this type of message. I am addressing this to hyperchem@hyper.com because my status report indicates the offending email message may have come through your system. Currently I am a member of the HyperChem mailing list and this may be a source of the problem. I would appreciate your attention to this problem in trying to track down the original source of the message. If, as indicated, the message passed through your system I would appreciate any effort you could make to insure that messages such as this do not pass through your system to other recipients. Thank you for your attention in this matter. Lynn Brower Master Builders Inc. Copy of Status Report follows Status Distribution August 27, 1997 12:18:21 The message regarding "Re: Live Sex..NO VIDEO DELAY..Like TV!|" sent on August 27, 1997 09:19:52 was sent by Status Recipient Type To Name Domain NOTES Native Name CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI@ICI Foreign Native Name CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI\nICI Organization ICI Org Unit 1 RSCH Org Unit 2 GB Last Name Rogers First Name Steve DDA NOTES|CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI@ICI Recipients Status Reporters Type From Native Name hyperchem @ hyper.com Foreign Native Name hyperchem @ hyper.com\n\n\nINTERNET Status 769 Explanation Invalid recipient X.400 Status 65540 Explanation Unable to deliver mail due to ambiguous recipient name From: Riccardo Vivani [ric@egeo.unipg.it] Sent: Thursday, August 28, 1997 8:21 AM To: hyperchem@hyper.com Subject: Atom radii Hello to all, I would like to know if there is the possibility to change the atom radii displayed (HyperChem 4) when DISPLAY - RENDERING... - SPHERES or DOTS is selected (without Chemplus). Thanks in advance Riccardo Vivani Laboratorio di Chimica Inorganica Dipartimento di Chimica Universita' di Perugia via Elce di Sotto, 8 - 06123 Perugia -Italy Tel +39 75 585 5625 Fax +39 75 585 5566 e-mail ric@unipg.it From: Stavrev, Krassimir Sent: Thursday, August 28, 1997 9:49 AM To: 'Riccardo Vivani' Subject: RE: Atom radii Riccardo: No, not in version 4; you can change the atomic radii via ChemPlus/Molecular Presentations. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Riccardo Vivani [SMTP:ric@egeo.unipg.it] Sent: Thursday, August 28, 1997 8:21 AM To: hyperchem@hyper.com Subject: Atom radii Hello to all, I would like to know if there is the possibility to change the atom radii displayed (HyperChem 4) when DISPLAY - RENDERING... - SPHERES or DOTS is selected (without Chemplus). Thanks in advance Riccardo Vivani Laboratorio di Chimica Inorganica Dipartimento di Chimica Universita' di Perugia via Elce di Sotto, 8 - 06123 Perugia -Italy Tel +39 75 585 5625 Fax +39 75 585 5566 e-mail ric@unipg.it From: Paul Maz [paul@scorpio.als.orst.edu] Sent: Thursday, August 28, 1997 11:54 AM To: Lynn E Brower Cc: hyperchem@hyper.com Subject: Re: Problem with your email system I have been recieving similar e-mails that I have not solicited. It appears that someone may have somehow gotten ahold of this e-mail list and is sending these offensive mails to persons in this mail group. I would also like to be unsubscribed immediately. On Wed, 27 Aug 1997, Lynn E Brower wrote: > > > > > 27 Aug 1997 > > To whom it may concern at HyperChem. > > Attached to this message is the result of a status search I requested on a > message that appeared in my email this morning. The title of the message is > listed in the status report given below. From that I am sure you can > appreciate why I do not wish to receive any more of this type of message. > > I am addressing this to hyperchem@hyper.com because my status report > indicates the offending email message may have come through your system. > Currently I am a member of the HyperChem mailing list and this may be a > source of the problem. > > I would appreciate your attention to this problem in trying to track down > the original source of the message. If, as indicated, the message passed > through your system I would appreciate any effort you could make to insure > that messages such as this do not pass through your system to other > recipients. > > Thank you for your attention in this matter. > > Lynn Brower > Master Builders Inc. > > Copy of Status Report follows > Status Distribution August 27, 1997 12:18:21 > > > The message regarding "Re: Live Sex..NO VIDEO DELAY..Like TV!|" sent on > August 27, 1997 09:19:52 was sent by > > Status Recipient > Type To > Name Domain NOTES > Native Name CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI@ICI > Foreign Native Name CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI\nICI > Organization ICI > Org Unit 1 RSCH > Org Unit 2 GB > Last Name Rogers > First Name Steve > DDA NOTES|CN=Steve Rogers/OU=GB/OU=RSCH/O=ICI@ICI > > > > Recipients > > Status Reporters > Type From > Native Name hyperchem @ hyper.com > Foreign Native Name hyperchem @ hyper.com\n\n\nINTERNET > > > > Status 769 > Explanation Invalid recipient > > X.400 Status 65540 > Explanation Unable to deliver mail due to ambiguous recipient name > > From: Stavrev, Krassimir Sent: Thursday, August 28, 1997 12:12 PM To: 'ALLAN WILCOX' Subject: RE: Printer Allan: Here is the executable to replace your chem.exe in Hyper5\Program directory: Chem501c.exe Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: ALLAN WILCOX [SMTP:AWILCOX@centpharm.com] Sent: Tuesday, August 26, 1997 6:49 PM To: hyperchem@hyper.com Subject: Printer I am running Hyperchem 5.0 on Windows NT and can not print files to an Epsom Stylus Photo printer. I can print from other applications. I have reinstalled both the printer driver and Hyperchem, but that did not help. Please help. Allan Wilcox Centaur Pharmaceuticals, Inc. From: Joel Polowin [joelp@agiss.com] Sent: Thursday, August 28, 1997 12:21 PM To: 'steve_rogers@ici.com'; hyperchem@hyper.com Subject: RE: Problem with your email system > From: steve_rogers@ici.com > > I would like to make it quite clear that I was not the sender of the original > offending message referred to in this email. > > I merely replied to the the hyperchem mailing list asking if such messages > could be filtered out. The reply used the > original title of the offending message. > > I expect an apology for the linking of my name to such messages which I > consider is potentially libellous. As far as I can see, there was something strange in your E-mail system which caused a message, including headers, to be bounced back to the mailing list. I don't think that anyone seriously thought that you were in any way responsible for the original message. It's clear that the messages are being dumped to the mailing list by idiots who have bought a list of E-mail addresses that some sleazeball is selling. They may have found the mailing-list address by scanning old messages on Usenet, or by crawling around web pages -- there are programs that do these things automatically. When you receive one of these spam messages, if you want to take any action, you should check the message headers carefully so that your complaint goes to the people responsible. (Spammers usually forge the "From:" lines in their messages, to try to divert blame, and so that all of the error messages from the invalid addresses end up bothering someone else.) If you, like me, are unlucky enough to be stuck using an E-mail system that hides the headers, you may still be able to read them indirectly by saving the message to a file in your system's "message" format, and then reading that file with a text editor. I did this one one of the "video sex" spams, and found: ---------- Live Sex..NO VIDEO DELAY..Like TV!| aol.com!poASXstmaster@gabriel.resudox.net MSIMReturn-Path: Received: by agiss.com (4.1/SMI-4.1) id AA16403; Wed, 27 Aug 97 04:10:50 EDT Received: from ftp (ftp.hyper.com [208.153.154.6]) by resudox.net (8.8.5/8.7.3/resudox) with SMTP id CAA19819 for ; Wed, 27 Aug 1997 02:48:41 -0400 Received: from pp200.hyper.com (mail.hyper.com [208.153.154.5]) by ftp (8.6.12/8.6.12) with ESMTP id AAA17673 for ; Wed, 27 Aug 1997 00:45:59 -0400 From: 27532375@myownemail.com Received: by www.marathon.hyper.com with Internet Mail Service (5.0.1457.3) id ; Wed, 27 Aug 1997 00:44:21 -0400 Received: from ns1.iq.ca by pp200.hyper.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1457.7) id RF9NH6Z6; Wed, 27 Aug 1997 00:44:18 -0400 Received: from sparc.iq.ca (1Cust17.max80.new-york.ny.ms.uu.net [153.35.39.145]) by sparc.iq.ca (8.8.5/8.8.5) with SMTP id AAA01447; Wed, 27 Aug 1997 00:44:13 -0400 (EDT) Received: from 325413245314l.com by mail.compuserve.com (8.8.5/8.6.5) with SMTP id GAA01576 for ; Fri, 02 May 1997 20:47:32 -0600 (EST) Date: Fri, 02 May 97 20:47:32 EST To: aol.com!poASXstmaster@gabriel.resudox.net Subject: Live Sex..NO VIDEO DELAY..Like TV!| Message-Id: Reply-To: susiesucker@myownemail.com X-Pmflags: 340788480 X-Uidl: 3671313288965eb1890m0762139 Comments: Authenticated sender is <9187612987@myownemail.com> ---------- This includes forged headers for "myownemail.com" and a few others. If you read through the series of "Received:" headers, you see that they are consistent back to "sparc.iq.ca", then inconsistent; this indicates that the spam was sent through "sparc.iq.ca" and that the remaining header lines are forged. Complaints should, therefore, be directed to "postmaster@sparc.iq.ca" or "postmaster@iq.ca". Changing the list so that it will be filtered by a moderator solves the spam problem and the "unsubscribe" problem, at least. I assume that the list will not be otherwise censored? Joel joelp@agiss.com