From owner-hyperchem@hyper.com Fri Mar 1 17:20:50 1996 Date: Fri, 1 Mar 96 11:57:13 -0500 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: HyperChem printing on HP 660C and 850C After we got hold of an HP DeskJet 660C and the newest drivers to play with, we found that though we got that "This plotter cannot print CPK images" error when HyperChem was running under Windows, everything was fine with Windows 95. A small utility that was supposed to request information about the current printing device gave correct results with the HP660 under Win'95, but crashed with the same driver under Windows. We reported this stuff to HP. They eventually replied that the current series of colour drivers reports a value back to Windows which describes the available features; under some circumstances Windows is supposed to interpret this value and report a different value to the software that sent the query. In this case, Windows 95 does the interpretation correctly, and tells HyperChem that the HP 660 and 850 are raster devices (and so it can print the shaded CPK spheres). Windows 3.1 and Windows for Workgroups 3.11 do NOT interpret the value; they simply send it straight back to the software, and this tells HyperChem that the printer is NOT a raster device. In other words, HP says that it's Microsoft's fault. What to do about it? Well, switching to Win'95 will solve that problem. It's something that may be fixed in a future release of Windows. You can copy images from HyperChem to other software such as Write or Word for printing -- these programs don't bother to check whether the printing device can handle raster images or not; they just go ahead and try to print. The forthcoming HyperChem Lite uses a different set of tests to determine if raster pictures are printable, and I expect that future releases of HyperChem will also use different tests than the current set. 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. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Mar 5 16:38:58 1996 Date: Tue, 5 Mar 1996 10:02:58 -0500 (EST) To: hyperchem@hyper.com From: imcvey@en.com (Iain McVey) Subject: MM+ paramaters for transition metals Greetings All, I was asked by a colleague if I knew of a source of MM+ paramaters for transition metals. And I didn't know. So my question is: Is there perhaps a large collection of these paramaters, maybe even a web page, or failing that I would be grateful for any references about metal paramaters in the journals. Thanks in advance Iain. _______________________________________________________ Iain McVey Can we know ultimately, Graduate Student and in detail, Kent State University a grain of salt? Kent, Ohio, USA -Carl Sagan 216(soon to be 330) 672 3731 ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Mar 8 14:22:23 1996 Date: Fri, 8 Mar 1996 13:40:01 GMT To: hyperchem@hyper.com From: Adam Drury Subject: Saving Vibrational Spectroscopy Animations Dear all, Is there any way of saving the individual frames (in HIN or SnapShot format) from the animations created by the Vibrational Spectroscopy in HyperChem. I am currently using Version 3.0, but will be upgrading to v4.0 shortly. Many thanks Adam Drury ------------------------------------------------------------------------ Adam Drury Chemistry Courseware Consortium C/O CTI Chemistry Department of Chemistry University of Liverpool P.O. Box 147 Liverpool L69 3BX ENGLAND Tel : +44 (0) 151 794 3523 Fax : +44 (0) 151 794 3586 E-mail : tadrury@liverpool.ac.uk Consortium URL : http://www.liv.ac.uk/ctichem/c3intro.html ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Mar 8 20:49:57 1996 Date: Fri, 8 Mar 1996 17:12:51 -0600 (CST) From: Vladimir Basiuk To: Adam Drury Cc: hyperchem@hyper.com Subject: Re: Saving Vibrational Spectroscopy Animations Do you want to make cartoons? I tryed, no success. Any application stops animation and restores the minimized structure. Regards, Vladimir ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Mar 11 11:37:32 1996 Date: Mon, 11 Mar 1996 12:33:41 +0100 X-Sender: ahocquet@mail.Micronet.fr To: hyperchem@hyper.com From: ahocquet@micronet.fr (Alexandre HOCQUET) Subject: menus in gray or black.. dear hyperchemists, i tried to perform calculations on Hyperchem on a computer which is not the one i'm used to. i was surprised to see that the "geometry optimization" command in the "compute" menu was gray instead of black, and thus unreachable...whereas the "single point" command showed no problem. This happened when the method was semiemprical and did not when the method was molecular mechanics...and the same with different sorts of molecules (small, big, builded, pre-saved...) What could explain this ? Is it due to a lack of available memory in the computer ? When this memory problem occured on my version, it gave a warning message instead... thanks in advance for your answers Alexandre Hocquet ahocquet@micronet.fr ou/ or/ o /oder hocquet@ens-cachan.fr ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Mar 11 18:28:24 1996 Date: Mon, 11 Mar 96 15:51:13 -0500 From: polowin (Joel Polowin) To: ahocquet@micronet.fr (Alexandre HOCQUET), hyperchem@hyper.com Subject: Re: menus in gray or black.. > Date: Mon, 11 Mar 1996 12:33:41 +0100 > From: ahocquet@micronet.fr (Alexandre HOCQUET) > i tried to perform calculations on Hyperchem on a computer which is not the > one i'm used to. > i was surprised to see that the "geometry optimization" command in the > "compute" menu was gray instead of black, and thus unreachable...whereas the > "single point" command showed no problem. > This happened when the method was semiemprical and did not when the method > was molecular mechanics...and the same with different sorts of molecules > (small, big, builded, pre-saved...) > What could explain this ? The most likely cause is that the last time that HyperChem was used for a semi-empirical calculation, it was for a calculation with the CI option set for "Singly Excited" or "Microstate" rather than "None". With CI turned on, only single-point calculations can be done. The settings for the CI option are stored in CHEM.INI and would be brought back when you restarted HyperChem. You also cannot perform geometry optimization calculations if you have specified the Extended Huckel method. To solve the problem, change the CI option and/or choose a different semi-empirical method, as necessary. 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. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Mar 12 16:12:19 1996 From: "Thomas Futterer t4633" To: hyperchem@hyper.com Date: Tue, 12 Mar 1996 16:03:36 +0100 Subject: deleting bonds Dear Hyperchemusers and Developer! I'm using Hyerchem 4.5 for SGI. My question is, when I'm deleting bonds to terminal atoms, can I do this WITHOUT deleting the terminal atom too? Thank you for reading, Thomas _________________________________________________ Thomas Futterer AK Prof.Dr.A.Merz Universitaetsstrasse 31 93053 Regensburg Germany Tel: 0941/9434633 Fax: 0941/9434505 __________________________________________________ ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Mar 13 17:26:05 1996 Date: Wed, 13 Mar 96 14:08:23 -0500 From: polowin (Joel Polowin) To: Adam Drury , hyperchem@hyper.com Subject: Re: Saving Vibrational Spectroscopy Animations > Date: Fri, 8 Mar 1996 13:40:01 GMT > From: Adam Drury > > Is there any way of saving the individual frames (in HIN or SnapShot format) > from the animations created by the Vibrational Spectroscopy in HyperChem. I > am currently using Version 3.0, but will be upgrading to v4.0 shortly. Not easily. One can take snapshots within HyperChem with the F9 key while the animation is running. But even if one specifies a large number of animation frames to slow the vibration down, there are the problems of having to rename the picture file for each frame before taking the next picture, and of catching the system at the right moments. I don't know of any way to get HyperChem to pause after each frame. External screen-capture software (Halcyon's DoDOT, for example) can make it easier to capture images with different file names but still won't help on the timing problem. For simple vibrations, one might be able to get the desired effect by using molecular dynamics. If one stretches the angle on a water molecule, for example, and runs molecular dynamics, one can get the same kind of vibrational motion as from the vibrational simulation. That can be saved as a snapshot file and played back; the atomic positions for any time step can be retrieved and used. 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. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Mar 13 19:48:12 1996 Date: Wed, 13 Mar 96 17:40:44 -0500 From: polowin (Joel Polowin) To: "Thomas Futterer t4633" , hyperchem@hyper.com Subject: Re: deleting bonds > From: "Thomas Futterer t4633" > Date: Tue, 12 Mar 1996 16:03:36 +0100 > > I'm using Hyerchem 4.5 for SGI. My question is, when I'm deleting > bonds to terminal atoms, can I do this WITHOUT deleting the terminal > atom too? Not too easily. The easiest work-around that I can think of is to draw another atom connected to the terminal atom as a "protecting group", and delete the bond. Then select the added atom, and press the DEL key or use Edit/Clear to remove that atom. This will leave behind the original terminal atom in its original location. The best atom type to use as a "protecting group" appears to be an H atom, since this will not change terminal H atoms to other elements. 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. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Mar 20 13:36:56 1996 From: "Fabri Marsicano" Organization: CHEMISTRY - WITS UNIVERSITY To: hyperchem@hyper.com Date: Wed, 20 Mar 1996 08:52:27 GMT + 2:00 Subject: Hyperchem Lite and Momec Does anyone out there know whether the program MOMEC, for molecular modeling of coordination compounds, will work in conjunction with Hyperchem Lite ? Many thanks, Fabri================================================================= (Dr.) Fabri Marsicano Dept. of Chemistry E-mail: marsicano@aurum.chem.wits.ac.za Univ. of the Witwatersrand Tel: Intl + 27 11 716-2327 P.O. Wits Fax: Intl + 27 11 339-7967 2050 South Africa ====================================================================== ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Mar 21 18:02:16 1996 Date: Thu, 21 Mar 1996 14:34:24 -0500 To: hyperchem@hyper.com From: Dragan Vuckovic Subject: Last Call for HyperChem Workshop - Santa Clara There are some more spaces available for HyperChem Workshop on Computational Chemistry, Santa Clara, CA, April 10-12. If you respond quickly, we can extend the deadline for early registration prices. Contact me as soon as possible. ____________________________________________________________________________ _________ Dr. Dragan Lj. Vuckovic E-mail: vuckovic@hyper.com HyperCube Inc. Tel.: (519) 725-4040 419 Phillip St. Fax: (519) 725-5193 Waterloo, On N2L 3X2 URL: http://www.hyper.com Canada ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Mar 22 19:32:01 1996 Date: Fri, 22 Mar 96 12:30:18 -0500 From: polowin (Joel Polowin) To: "Fabri Marsicano" , hyperchem@hyper.com Subject: Re: Hyperchem Lite and Momec > From: "Fabri Marsicano" > Date: Wed, 20 Mar 1996 08:52:27 GMT + 2:00 > > Does anyone out there know whether the program MOMEC, for molecular > modeling of coordination compounds, will work in conjunction with > Hyperchem Lite ? I have not had a chance to try MOMEC yet. But if it works with HyperChem by forming DDE links (as I think it does), it will not work with HyperChem Lite because the "Lite" software does not support DDE links or script commands. 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. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Mar 26 20:42:00 1996 Date: Tue, 26 Mar 1996 15:53:58 +0100 From: Uwe Schmitz Organization: ALTENHOFF+SCHMITZ To: hyperchem@hyper.com Cc: polowin@hyper.com Subject: [Re: Hyperchem Lite and Momec] Joel Polowin wrote: > > > From: "Fabri Marsicano" > > Date: Wed, 20 Mar 1996 08:52:27 GMT + 2:00 > > > > Does anyone out there know whether the program MOMEC, for molecular > > modeling of coordination compounds, will work in conjunction with > > Hyperchem Lite ? > > I have not had a chance to try MOMEC yet. But if it works with HyperChem > by forming DDE links (as I think it does), it will not work with HyperChem > Lite because the "Lite" software does not support DDE links or script > commands. > > Joel > -- Dear HyperChemists, our company is publisher of MOMEC - Modeling of Coordination Compounds. In order to avoid further confusion regarding HyperChem and MOMEC please know the following. Joel is right - its correct that MOMEC uses DDE for pasting structures into and copying them from HyperChem 4.X. But there is also the possibilty for both applications to communicate via HIN files. So, under this aspect there are no limitations in using HyperChem Lite. But there is another, more severe problem. As I know from Hypercube, HyperChem Lite only supplies Extended Hueckel and MM+ methods. Since the MOMEC force field resides on AMBER and uses modified ambertyp.txt, typerul.bin and chem.rul I see no chance to run MOMEC with HyperChem Lite. These files will not be part of the HC LITE distribution. Cheers Uwe ................................................................. Dr. Uwe Schmitz Email: schmitz@docadchem.com ALTENHOFF+SCHMITZ Westfalendamm 35 Tel: +49 (231) 421575 D-44141 Dortmund FAX: +49 (231) 414963 Germany WWW: http://www.docadchem.com/ ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Mar 29 20:41:19 1996 Date: Fri, 29 Mar 96 11:52:32 -0500 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: HyperChem for Windows on Macs We have heard back from the Orange Micro company, who manufacture 486 boards with parallel ports for PowerMacs. They tested HyperChem on their 200-series (NuBus) Orange Micro cards, which have the necessary bidirectional parallel port to attach the hardware lock to; they say that HyperChem runs correctly under Windows on these boards. They expect that the 400-series boards (PCI card), which are still under development, will also let HyperChem run properly. Orange Micro can be reached at (714) 779-2772, or at 1400 N Lakeview Dr., Anaheim CA 92807. This does not constitute an official endorsement of their products... If there are any other 486 boards for Macs which include bidirectional parallel board support, we would like to hear about them. Another possible work-around would be to use the network version of HyperChem, and install the lock and its driver on a PC elsewhere on a network. HyperChem, running on the Mac under some kind of Windows, would then access the hardware lock remotely. It sounds like it should work, but we have not tried it. Rainbow, Inc., who make the locks, say that their testing with Soft-PC/Windows "worked pretty well." We would appreciate comments from anyone who has tried and either failed or succeeded in running HyperChem in this way. 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. ________________________________________________________________________ From owner-hyperchem@hyper.com Sat Mar 30 16:27:42 1996 From: benisch@turnaround.com (Jean Benisch) Reply-To: benisch@turnaround.com To: hyperchem@hyper.com Subject: Source for chemicals & manufacturers Date: 30 Mar 1996 13:25:45 GMT Organization: The Turnaround Team, Inc. Free new chemical resource has been posted on the World Wide Web called ChemExpo at . ChemExpo is the chemical industry's source for over 20,000 chemicals; the latest news, chemical profiles, and business briefs; chemical products and services classifieds, forums, a calendar of events; a business card exchange and a column on people and jobs. ChemExpo's Show Floor searches over 2,000 company sources for specialty and fine chemicals, intermediates, petro and rubber chemicals, plastics, coatings, gases, synthetics, solvents, fertilizers, inorganics, plant equipment, custom processing and contract manufacturing. -- ================================================================= Jean Benisch | jb@turnaround.com | Vice President, |-------------------------------------| New Marketing Research | | The Turnaround Team, Inc. | 908.654.7117 (voice) | 123 South Avenue East | 908.654.5318 (Fax) | Westfield, NJ 07090-1454 | http://www.turnaround.com/ | ================================================================= ________________________________________________________________________ From owner-hyperchem@hyper.com Sun Mar 31 08:20:28 1996 Date: Thu, 28 Mar 1996 16:05:45 +0100 (MET) From: Massimo Trotta Subject: PM3 parameters for Sodium To: hyperchem@hyper.com Has anybody an Idea where I can get the parameters (at least some of them) needed to PM3 for performing calculations on Sodium? Should I change semiempirical method. thank you massimo -- !==============================================================! ! Massimo Trotta ! ! Centro Studi Chimico Fisici sull'Interazione Luce Materia ! ! c/o Dept. of Chemistry ! ! V. Orabona, 4 I-70126 Italy ! ! e-mail: csilmt12@area.ba.cnr.it ! ! http://www.ba.cnr.it/~csilmt12 !==============================================================!