From: "Patrick Hutchins" Message-Id: [9710011123.ZM25346@wilsongi.crs.uc.edu] Sent: Wednesday, October 01, 1997 7:24 AM To: text/plain; charset=us-ascii Subject: MM+ on SGI/IRIX 6.2 Could anyone tell me whether Hyperchem 4.5 for SGI runs under IRIX 6.2? Also, we are having intermittent problems with MM+ calculations that cause the program to hang, requiring the process to be killed. Semiempirical minimization of the same .hin works fine, though. Has anyone else ever experienced this? Thanks, Patrick Hutchins From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Wednesday, October 01, 1997 7:47 AM To: 'pat@wilsongi.crs.uc.edu' Cc: 'hyperchem@hyper.com' Subject: RE: MM+ on SGI/IRIX6.2 Patrick: HyperChem 4.5 should run OK under IRIX 6.2. You can download the MM+ patch for HyperChem 4.5 for SGI that was posted on the Web some time ago-make sure you have the exe-permitions setup properly, see the instructions at http://www.hyper.com/support/mmperr.html 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 From: "Patrick Hutchins" Message-Id: <9710011123.ZM25346@wilsongi.crs.uc.edu> Date: Wed, 1 Oct 1997 11:23:38 -0400 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) Subject: MM+ on SGI/IRIX 6.2 To: hyperchem@hyper.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Could anyone tell me whether Hyperchem 4.5 for SGI runs under IRIX 6.2? Also, we are having intermittent problems with MM+ calculations that cause the program to hang, requiring the process to be killed. Semiempirical minimization of the same .hin works fine, though. Has anyone else ever experienced this? Thanks, Patrick Hutchins From: "Adrian Roitberg" Message-Id: [9710011626.ZM1952@aer.nist.gov] Sent: Wednesday, October 01, 1997 4:26 PM To: "\"Patrick Hutchins\" Message-Id:"@ftp.hyper.com <9710011123.ZM25346@wilsongi.crs.uc.edu> Subject: Re: MM+ on SGI/IRIX 6.2 Cc: hyperchem@hyper.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Sender: listadmin@hyper.com Precedence: bulk Reply-To: "Adrian Roitberg" Message-Id: <9710011626.ZM1952@aer.nist.gov> On Oct 1, 11:23am, \Patrick Hutchins\ Messa wrote: > Subject: MM+ on SGI/IRIX 6.2 > Could anyone tell me whether Hyperchem 4.5 for SGI runs under IRIX 6.2? > Also, we are having intermittent problems with MM+ calculations that > cause the program to hang, requiring the process to be killed. > Semiempirical minimization of the same .hin works fine, though. Has > anyone else ever experienced this? > Thanks, > > Patrick Hutchins >-- End of excerpt from \Patrick Hutchins\ Messa Patrick, I am running Hchem 4.5 under 6.2 with not more problems than under 5.3 The upgrade in OS was transparent for Hyperchem. That said, beware that some features in Hyperchem 4.5 (The latest version for SGI) has some serious problems when run on SGI machines that use the Impact graphics cards. Hyperchem is written for GL, and SGI has decided a while back to move into OpenGL. Hyperchem has been slow to catch up, and then the program core dumps when you ask to display for example, vibrational or UV/Vis spectra. Enjoy... a. -- Adrian E. Roitberg ======================================================================== NIST | Phone: (301) 975-4469. Building 222, A-353 | Fax (301) 975-5449 Gaithersburg, MD 20899 | E-mail : adrian@nist.gov ======================================================================== From: Todd J. Raeker [raeker@saturn.kent.edu] Sent: Thursday, October 02, 1997 8:08 AM To: hyperchem@hyper.com Subject: fixing atom positions during geometry optimization Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am trying to do a geometry optimization of a dimer complex and want to keep the geometry of part of one molecule fixed in space. Is there a way to do this in hyperchem? I have tried picking the molecule and parts of molecules to be active but it seems that the energy calculations MM and semi-empirical are not functioning properly when I do this. Any ideas? Thanks. Todd. Dr. Todd J. Raeker Department of Chemistry Theoretical Chemistry Group Kent State University raeker@saturn.kent.edu Kent, OH 44242-0001 http://www.saturn.kent.edu/Raeker Phone (330)-672-2986 "Only skydivers know why the birds sing." From: Geoffrey Mitchell [G.R.Mitchell@reading.ac.uk] Sent: Thursday, October 02, 1997 10:25 AM To: 'hyperchem@hyper.com' Subject: Polymer Modelling Meeting MIME-Version: 1.0 Content-Type: text/PLAIN; charset="US-ASCII" Sender: listadmin@hyper.com Precedence: bulk Reply-To: Geoffrey Mitchell Users of Hyperchem may be interested in the following meeting. Polymer Physics Group of the Institute of Physics and the Royal Society of Chemistry Polymer Modelling - Scales of Structure 26th November 1997 at the Institute of Physics, London A one day meeting on Polymer Modelling will be held the Institute of Physics, Portland Place London. The meeting will cover the the full range of structural scales in polymer modelling from quantum chemistry, through the atomistic level to to mesoscale simulations. Each speaker will present both the basic elements and state-of-the-art examples. A key component of this meeting will be a lunch-time forum at which participants will be able to present through formal or informal posters their current work to the meeting. This forum will provide for the widest possible coverage of current polymer modelling activity and an excellent opportunity for discussion and debate. Please note the late start at 11.25am which should facilitate a one-day travel plan for all attendees without the need for an overnight stay. Registration forms can be obtained from the Conference Office at the IOP; telephone 0171 470 4800, FAX 0171 470 4848, e-mail conferences@iop.org. For further information on this meeting and particularly if wish to participate in the poster forum please contact Professor Geoffrey Mitchell, Department of Physics University of Reading, Whitknights, Reading RG6 6AF UK email: g.r.mitchell@reading.ac.uk Telephone 0118 9318573 FAX 0118 9750203 ----------------------- Programme ------------------------------------------------------------------------ ------ Polymer Modelling - Scales of Structure 26th November 1997 at the Institute of Physics, London 1045 Registration, Coffee and Poster Mounting 1125 Introduction - Professor Geoffrey Mitchell (University of Reading) 1130 A Quantum Chemistry view of Polymer Modelling: Interactions, Conformations and Force Fields Professor Grant Smith (University of Utah) 1215 Polymer Modelling at The Atomistic Level: Setting the Scene and Current Applications Dr David Adolf (University of Leeds) 1300 Lunch and Poster Forum 1400 Modelling the Formation, Structure and Properties of Polymer Networks Professor Bob Stepto (UMIST) 1445 Modelling Liquid Crystal Polymers on Different Length Scales Dr Gerhard Goldbeck-Wood (University of Cambridge) 1530 Tea and Poster Forum 1550 Mesoscale Simulations of Flowing Colloids Dr John Melrose (University of Cambridge) 1635 From Atoms to Bulk Properties: Moving Through the Modelling Hierarchy Dr David Porter (DERA Farnborough) 1720 Closing Remarks Professor Alan Windle (University of Cambridge) 1730 Close The meeting will be held at the Institute of Physics New Headquarters in Portland Place, London. Registration forms can be obtained from the Conference Office at the IOP Tel: 0171 470 4800, FAX: 0171 470 4848, e-mail: conferences@iop.org). Participants in the Poster Forum should contact Professor Geoffrey Mitchell, University of Reading as soon as possible (Tel: 0118 9318573; FAX: 0118 9750203; e-mail: g.r.mitchell@reading.ac.uk) ------------------------------------------------------------------------ ------ Professor Geoffrey Mitchell Telephone + 44 118 9318573 Polymer Science Centre Mobile + 44 468 978014 J.J.Thomson Physical Laboratory Secretary + 44 118 9318541 University of Reading Facsimile + 44 118 9750203 Whiteknights, Reading RG6 6AF United Kingdom email g.r.mitchell@reading.ac.uk www http://www.rdg.ac.uk/Physics/activity/polymer.html ------------------------------------------------------------------------ ------ From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Thursday, October 02, 1997 7:00 AM To: 'Todd J. Raeker' Cc: 'hyperchem@hyper.com' Subject: RE: fixing atom positions during geometry optimization Todd: You probably need to apply restraints in order to keep part of your system frozen. Which version of HyperChem are you running? If you have HyperChem 5, here are the '10 easy steps' you need to do in order to apply Restraints, exemplified on an angle in the benzene molecule: 1.Load the benzene molecule, benzene.hin 2. Display/Labels - Numbers on 3. Select atoms H9-C3-C4 3. Select/Name Selection/Other - put 934 4. Setup/Restrains - press Add 3-934 5. Setup/Restrains - set Other angle to 109.00 6. Setup/Restrains - set Other force constant to, say, 999999 7. Setup/Semiempirical - check AM1 8. TURN THE SELECTION OFF (deselect all the atoms!) 9. Compute/Geometry optimization - set Gradient to 0.1 10 Run itby saying OK. After 76 cycles, 487 points your benzene molecule will be optimized with a restrained angle 934 = 109 degrees. The key point is #6, setting the force constant to a large number. Keep in mind that this could result in unrealistic numbers of the vibrational frequencies because your molecule is not in a true minimum. For more details, see the Reference Manual index under Restraints. 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: Todd J. Raeker [SMTP:raeker@saturn.kent.edu] Sent: Thursday, October 02, 1997 8:08 AM To: hyperchem@hyper.com Subject: fixing atom positions during geometry optimization Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am trying to do a geometry optimization of a dimer complex and want to keep the geometry of part of one molecule fixed in space. Is there a way to do this in hyperchem? I have tried picking the molecule and parts of molecules to be active but it seems that the energy calculations MM and semi-empirical are not functioning properly when I do this. Any ideas? Thanks. Todd. Dr. Todd J. Raeker Department of Chemistry Theoretical Chemistry Group Kent State University raeker@saturn.kent.edu Kent, OH 44242-0001 http://www.saturn.kent.edu/Raeker Phone (330)-672-2986 "Only skydivers know why the birds sing." From: graham@sentex.net Sent: Friday, October 03, 1997 8:49 AM (5.0.1457.3) id <4C254XK8>; Thu, 2 Oct 1997 19:54:30 -0400 Received: from granite.sentex.ca by pp200.hyper.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1457.7) id 4C254XK7; Thu, 2 Oct 1997 19:54:25 -0400 Received: from graham.sentex.net (pb11.argon.sentex.ca [206.222.77.204]) by granite.sentex.net (8.8.6/8.6.9) with SMTP id UAA09390; Thu, 2 Oct 1997 20:05:55 -0400 (EDT) Message-Id: <3.0.1.32.19971002195454.006b3e24@sentex.net> X-Sender: graham@sentex.net X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Thu, 02 Oct 1997 19:54:54 -0400 To: "Todd J. Raeker" , hyperchem@hyper.com Subject: Re: fixing atom positions during geometry optimization In-Reply-To: <199710021428.KAA26634@ftp.hyper.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Sender: listadmin@hyper.com Precedence: bulk Reply-To: graham@sentex.net Hi Todd, At 08:07 AM 10/2/97 -0400, Todd J. Raeker wrote: >I am trying to do a geometry optimization of a dimer complex and want to >keep the geometry of part of one molecule fixed in space. Is there a >way to do this in hyperchem? I have tried picking the molecule and >parts of molecules to be active but it seems that the energy >calculations MM and semi-empirical are not functioning properly when I >do this. Any ideas? What do you mean by not functioning properly? If you want some atoms to be "frozen", just select all the others. The energy will be different because the interactions between "frozen" atoms are not calculated - just the free-free and free-frozen interactions are calculated. Since the fixed-fixed energy won't change, it isn't calculated. (You can figure it out though - just take the difference between single points with and without making a selection.) This lets you do calculations on parts of systems that would otherwise be too large to calculate. Effectively it's like applying an infinite restrtaining force to the unselected atoms. If you want a less-than-infinite force, you can use restraints (but then there would be no reduction in the computational requirements compared to the free system). Cheers, Graham P.S. Hi to the list old timers that remember me. If you want to see what I've been up to for the last few years, see: http://www.powersoft.com/products/internet/javatool/index.html http://www.powersoft.com/products/powerpp/index.html ------- Graham Hurst, PhD Cambridge, Ontario, Canada From: Ostlund, Neil S. [ostlund@hyper.com] Sent: Tuesday, October 14, 1997 7:57 AM To: hyperchem@hyper.com Subject: Another Announcement NEW DEMONSTRATION VERSION Dear Friends, Hypercube, Inc. has begun distributing a free 14-day Evaluation Copy of HyperChem 5 for Windows and NT to all interested parties. If you or one of your colleagues wish to evaluate HyperChem 5, please download a copy from our web site or visit the site (http://www.hyper.com) to request an evaluation CD. This Evaluation Copy of HyperChem 5 is not restricted in any way except for its limited-time license. Electronic manuals, including tutorials, are included. We are great believers in our product and think that the best advertisement is real hands-on use. The Evaluation Copy is limited to 14-days or 50 instantiations, whichever come first. The license also expires at the end of this calendar year. A license can be requested and granted automatically through our web site. Enjoy! Yours truly, Neil Ostlund President and CEO ------------------------- Neil S. Ostlund President and CEO Hypercube, Inc. 1115 NW 4th Street Gainesville, Florida 32601 Tel: (352) 371-7744 Fax: (352) 371-3662 E-Mail: ostlund@hyper.com WWW: http://www.hyper.com From: Ostlund, Neil S. [ostlund@hyper.com] Sent: Tuesday, October 14, 1997 7:51 AM To: hyperchem@hyper.com Subject: Announcement NEW HYPERCUBE POLICY Dear Friends, Hypercube, Inc. has formed a new group within the company referred to as the Maintenance Group, which is similar to our Development Group, except that the group's responsibility is to maintain the code of current products rather than develop future products or new releases of products. In conjunction with this, we have adopted a software patching technology that makes it easy for us to issue small software patches, which we refer to as Maintenance Updates. In this way we hope to be able to respond quickly to any problems that might appear with our products and serve you, our customers, better as we continue to develop more and better products in the coming years. Maintenance Updates are free apart from shipping and handling costs. Our first demonstration of this new technology is a Maintenance Update from HyperChem 5.01 to HyperChem 5.02 for Windows 95 and NT. This Maintenance Update is now available for downloading free from our web site (http://www.hyper.com) or you can request us to send you the update on floppies. Further details on this new policy and on the modifications made in going from 5.01 to 5.02 are available on our web site. This particular Maintenance Update is relatively large in size (~2 Mbytes) only because there was a change in compiler in going from 5.01 to 5.02. The update fixes a number of small problems but adds no new functionality. For details, please see our web site. Yours truly, Neil Ostlund President and CEO ------------------------- Neil S. Ostlund President and CEO Hypercube, Inc. 1115 NW 4th Street Gainesville, Florida 32601 Tel: (352) 371-7744 Fax: (352) 371-3662 E-Mail: ostlund@hyper.com WWW: http://www.hyper.com From: Pate, Millard [pate@hyper.com] Sent: Tuesday, October 14, 1997 5:28 PM To: 'hyperchem@hyper.com' Subject: Special bundles of Hypercube Software Special bundles of Hypercube Software October 14, 1997 Greetings Hypercube Customers, Effective October 1, 1997 we will be giving the following special bundle pricing on orders placed on or before December 31, 1997. This is a great deal on the BEST molecular modeling software! Customers can now download the fully-functional HyperChem Release 5 Evaluation copy from our web site. Customers can order by Credit Card the evaluation copy on CD-ROM at a shipping cost of $10.00 in North America and $35.00 outside North America. Once again, please contact me if you have any questions about the new evaluation copy or the bundles of software. Millard E. Pate Director of Sales & Dealer Relations Effective October 1, 1997 until December 31,1997 NEW COPIES Product-------------------------------------------Commercial Academic HyperChem 5, ChemPlus, HyperNMR $3390 $1695 HyperChem 5, & ChemPlus $2495 $1295 UPGRADES HyperChem 4.5 to 5, ChemPlus, HyperNMR $2295 $1150 HyperChem 4.5 to 5, & ChemPlus $1500 $750 HyperChem 4.0 to 5, ChemPlus, HyperNMR $2795 $1395 HyperChem 4.0 to 5, & ChemPlus $1995 $995 UPGRADE Release 3 the same as if it were Release 4 HyperChem 3.0 to 5, ChemPlus, HyperNMR $2795 $1395 HyperChem 3.0 to 5, & ChemPlus $1995 $995 HyperChem 3.0 to 5 $1590 $795 (The above upgrade without bundle from Release 3 to 5 will be available only until December 31, 1997.) Thank you for your interest in Hypercube Scientific Software. Millard E. Pate pate@hyper.com Director of Sales & Dealer Relations Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 1-352-371-7744/1-800-960-1871 Fax: 1-352-371-3662 Email: info@hyper.com Web Site: http://www.hyper.com From: Stavrev, Krassimir Sent: Wednesday, October 15, 1997 9:38 AM To: 'greiner@Uni-Hohenheim.DE' Subject: RE: Slater parameters for Cl Gerhard: Chlorine is not parameterized in Zindo/S in HyperChem. Zindo/1 has parameters for Cl instead, but the later model is suitable for geometries, not for spectroscopy. Use those with caution - check your Reference manual, pp.194-196 for parameters and the CC manuals for details regarding Zindo. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 From: listadmin@hyper.com Sent: Wednesday, October 15, 1997 9:27 AM To: HyperChem Subject: slater exponents for chlorine From: greiner@Uni-Hohenheim.DE Dear Hyperchemists, I would like to calculate uv/vis spectra of aromatic chlorine compounds. But after starting a single point calculation (with CI ) with ZINDO/S I get the following error message:" .....atom 1 with atom number 17: the Slater exponent of s orbital is less than or equal to zero. Please check your parameter file zindo_1.abp". Indeed when I open this file there are no data for chlorine. My question is : Is it advisable to fill in the missing data from a different file? From: Piotr Goetzen [piotr.goetzen@ich.unine.ch] Sent: Thursday, October 16, 1997 5:13 AM To: hyperchem@hyper.comMessage-id: Subject: Re: Announcement Hello ! When I connect to Your server to get the HyperChem 5.02 I am informed that: FTP Error Could not login to FTP server User anonymous access denied. How can I obtain the new version by FTP Thanks Piotr Goetzen Ostlund, Neil S. wrote: > NEW HYPERCUBE POLICY > Dear Friends, > Hypercube, Inc. has formed a new group within the company referred to as > the Maintenance Group, which is similar to our Development Group, except > that the group's responsibility is to maintain the code of current > products rather than develop future products or new releases of > products. In conjunction with this, we have adopted a software patching > technology that makes it easy for us to issue small software patches, > which we refer to as Maintenance Updates. In this way we hope to be > able to respond quickly to any problems that might appear with our > products and serve you, our customers, better as we continue to develop > more and better products in the coming years. Maintenance Updates are > free apart from shipping and handling costs. > Our first demonstration of this new technology is a Maintenance Update > from HyperChem 5.01 to HyperChem 5.02 for Windows 95 and NT. This > Maintenance Update is now available for downloading free from our web > site (http://www.hyper.com) or you can request us to send you the update > on floppies. Further details on this new policy and on the > modifications made in going from 5.01 to 5.02 are available on our web > site. This particular Maintenance Update is relatively large in size > (~2 Mbytes) only because there was a change in compiler in going from > 5.01 to 5.02. The update fixes a number of small problems but adds no > new functionality. For details, please see our web site. > > Yours truly, > > Neil Ostlund > President and CEO > ------------------------- > > Neil S. Ostlund President and CEO > Hypercube, Inc. 1115 NW 4th Street > Gainesville, Florida 32601 > Tel: (352) 371-7744 Fax: (352) 371-3662 > E-Mail: ostlund@hyper.com WWW: http://www.hyper.com From: Alan Arnold [apa@adfa.oz.au] Sent: Thursday, October 16, 1997 8:34 AM Subject: HC 5 eval version and HC 4.5 on the same machine - To: hyperchem@hyper.com Date: Thu, 16 Oct 1997 16:57:21 +1000 Sender: listadmin@hyper.com Precedence: bulk Reply-To: Alan Arnold Just downloaded and installed the 5.01 eval version onto the same Pentium200 that was happily running 4.5. Now, 4.5 gives me a warning that "the value of the monopole-monopole interaction parameter is less than or equal to zero in file am1_2.abp" when I try an AM1 minimsation on anything. I'm 99.9% sure nothing is wrong with the file and the message is a red-herring. After manually trashing everything in the Hyper5 folder, any attempt to open a .hin file with 4.5 gives "Error opening file C:\HYPER5\RUNFILES\mmptyp.txt". Looks like the Hyper 5 install screwed around with paths. *Very* impolite install behaviour. How do I fix this? ____________________________________________________ Alan Arnold, School of Chemistry, University College (UNSW) Australian Defence Force Academy, CANBERRA ACT 2600 Australia voice:+61 2 6268 8080 fax:+61 2 6268 8002 e-mail: apa@adfa.oz.au WWW: http://www.ch.adfa.oz.au/apa/ From: Support [support@hyper.com] Sent: Thursday, October 16, 1997 5:09 AM To: 'hyperchem@hyper.com' Cc: 'piotr.goetzen@ich.unine.ch' Subject: FTP server Dear HyperChem users, Due to the outstanding demand for downloading the HyperChem 5.02 evaluation and the 5.01-to-5.02 update, you may experience delays in reaching our FTP site. Our FTP server is currently set to allow up to 5 anonymous FTP users to download files from our network. At the moment, this is the optimum number of FTP clients we can support, while still providing reasonable bandwidth for downloads. Please try again at a later time. From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Thursday, October 16, 1997 5:15 AM To: 'Alan Arnold' Cc: 'hyperchem@hyper.com' Subject: RE: HC 5 eval version and HC 4.5 on the same machine - Alan: HyperChem 4.5 is driven by chem.ini and win.ini while HyperChem 5 stores its settings in the registry. Therefore there should be no/little interference between these two programs if installed in different directories. Check your win.ini file and verify the HyperChem settings there; you probably have something like this [HyperChem] ChemIniPath=C:\Hyper45 ChemExePath=C:\HYPER5\PROGRAM ChemParmPath=C:\HYPER5\RUNFILES Line 1 points to the chem.ini file Line 2 points to the chem.exe Line 3 to the basis sets/parameter files Also, under [Extensions], one can set the application for execution of *.hin files: hin=C:\HYPER45\chem.exe ^.hin Please verify/change these settings; please report further support issues to support@hyper.com. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Alan Arnold [SMTP:apa@adfa.oz.au] Sent: Thursday, October 16, 1997 8:34 AM Subject: HC 5 eval version and HC 4.5 on the same machine - To: hyperchem@hyper.com Date: Thu, 16 Oct 1997 16:57:21 +1000 Sender: listadmin@hyper.com Precedence: bulk Reply-To: Alan Arnold Just downloaded and installed the 5.01 eval version onto the same Pentium200 that was happily running 4.5. Now, 4.5 gives me a warning that "the value of the monopole-monopole interaction parameter is less than or equal to zero in file am1_2.abp" when I try an AM1 minimsation on anything. I'm 99.9% sure nothing is wrong with the file and the message is a red-herring. After manually trashing everything in the Hyper5 folder, any attempt to open a .hin file with 4.5 gives "Error opening file C:\HYPER5\RUNFILES\mmptyp.txt". Looks like the Hyper 5 install screwed around with paths. *Very* impolite install behaviour. How do I fix this? ____________________________________________________ Alan Arnold, School of Chemistry, University College (UNSW) Australian Defence Force Academy, CANBERRA ACT 2600 Australia voice:+61 2 6268 8080 fax:+61 2 6268 8002 e-mail: apa@adfa.oz.au WWW: http://www.ch.adfa.oz.au/apa/ From: Joel Polowin [joelp@agiss.com] Sent: Thursday, October 16, 1997 11:07 AM To: 'Alan Arnold'; "', hyperchem@hyper.com'"@ftp.hyper.com Subject: RE: HC 5 eval version and HC 4.5 on the same machine - Alan Arnold wrote: > Just downloaded and installed the 5.01 eval version onto the same > Pentium200 that was happily running 4.5. Now, 4.5 gives me a warning > that "the value of the monopole-monopole interaction parameter is less > than or equal to zero in file am1_2.abp" when I try an AM1 minimsation > on anything. I'm 99.9% sure nothing is wrong with the file and the > message is a red-herring. > After manually trashing everything in the Hyper5 folder, any attempt to > open a .hin file with 4.5 gives "Error opening file > C:\HYPER5\RUNFILES\mmptyp.txt". > Looks like the Hyper 5 install screwed around with paths. *Very* > impolite install behaviour. At a guess, the HC5 installation has changed the settings in your WIN.INI file to point to the HC5 program and parameter files, instead of the 4.5 directories. You can probably fix this manually by editing WIN.INI (look for the [HyperChem] section), or by reinstalling 4.5 . I think that HC5 doesn't make any use of those WIN.INI settings (it uses Registry data); they're there for use by add-on applications such as ChemPlus. If you need to have both sets of WIN.INI settings, rename the [HyperChem] section to something like [HyperChem5] before you reinstall 4.5 . Then whenever you switch between versions of HyperChem, all you need to do is to edit WIN.INI so that the section appropriate for the version you want is labelled [HyperChem], and the other sections renamed to other things. Back when I had three different versions of HyperChem installed, I had a small batch file set up to automatically switch between three different versions of WIN.INI-each one with settings tailored for a different HC release. Regards, Joel joelp@agiss.com From: helaja@introni.helsinki.fi Sent: Wednesday, October 29, 1997 8:50 AM To: hyperchem@hyper.com Subject: excel macro for torsion computation Hello I need a macro that can rotate torsion and optimize the rotation steps. I had some time ago one working macro in my old computer but for some reason it denies to work nowadays in my system. I have windows 95, excel 5.0, HC 4.5 in pentium. If anybody have working macros for my purpose, I am delighted to reveice them. Juho Helaja Helaja@introni.helsinki.fi From: Christian Pilger [cpilger@OC30.uni-paderborn.de] Sent: Thursday, October 30, 1997 3:16 AM To: hyperchem@hyper.com Subject: Re: excel macro for torsion computation > Reply-To: helaja@introni.helsinki.fi (helaja) > Hello > I need a macro that can rotate torsion and optimize the rotation steps. > I had some time ago one working macro in my old computer but for some > reason it denies to work nowadays in my > system. I have windows 95, excel 5.0, HC 4.5 in pentium. If anybody have > working macros for my purpose, I am delighted to reveice them. Hi Juho, I think, it won't be a problem for me to modify one of my macros (EXCEL 5.0/HC 4.5) for your purposes, if you could be a little bit more specific. What exactly is it you want to be optimized and how do you want to change the torsion angle (incrementally) ? regards Christian -- Christian Pilger Uni-GHS Paderborn FB 13 - Organische Chemie, J4.308 Warburger Str. 100 33098 Paderborn/Germany Tel.: 05251/60-2181 From: Paul_Verhoeven_Chemie Tel3334 [pfmv@maties.sun.ac.za] Sent: Thursday, October 30, 1997 2:08 AM To: hyperchem@hyper.com Subject: Update values for ZINDOS_1.abp Dear HyperChemists, We are using HyperChem 4.5 on Pentium 100MHz under Windows 3.11 Our parameter files like ZINDOS_1.abp contains a lot of blank values for second transition elements, as well for Al, Si and P. I am sure that those parameters are now all available somewhere. If someone is willing to send us updates of parameter files, and in particular ZINDO and ZINDOS parameters (Slater coefficients and IE's) we would appreciate that very much. Any indication where to get parameters from would of course also be of great help to us. Reply to: pfmv@maties.sun.ac.za Yours sincerely Paul Verhoeven ===== Paul FM VERHOEVEN ====================================== * Chemistry department * University of Stellenbosch * Private Bag X1 * Matieland 7602 * South Africa * phone: +27-21-808-3334 * fax: +27-21-808-4336 or +27-21-887-2405 (via MS-Mail) =================================[End-of-transmission]======== From: listadmin@hyper.com Sent: Thursday, October 30, 1997 8:14 AM To: Hyperchem Subject: single point energies From: Richy C Reply-To: R.A.Carney@chemistry.leeds.ac.uk Organization: University of Leeds X-Mailer: Mozilla 3.0Gold (Win95; I) MIME-Version: 1.0 To: Hyperchem Subject: single point energies Date: Thu, 30 Oct 1997 13:14:09 + I have created three bimolecular systems all with the same two molecules but each with diferent orientations and geometries. All systems have been optimised by MM+ and a semi empirical single point has been calculated for all cases. The three single point energies in kcal/mol are: +29023, -43275 and -30121. What I would like to know is which system is the most energetically stable......can the negative nature of two of the values be ignored to judge by magnitude alone, or are negative single point energies always more stable than positive ones. hope to hear from you soon. Cheers Richy C (University of Leeds) From: Stavrev, Krassimir Sent: Thursday, October 30, 1997 9:40 AM To: 'R.A.Carney@chemistry.leeds.ac.uk' Cc: 'hyperchem@hyper.com' Subject: RE: single point energies Richard: You probably refer to the binding energies (obtained by the same method) that are reported at the bottom line of the HyperChem window. In this case you need to take the lowest number, not the lowest absolute value- see below. If you want to avoid ambiguity, the best would be to look at the total energies in the log-file. Here is an example of water dimer, PM3 calculation with the two waters close and far from each other. The total energy is lower for the distant dimer, so is the binding energy, -434.97 kcal/mol, the reason being that the atomic energy is always the same for the same molecular system. Therefore, the total and the binding energy are just shifted by a negative number. Close H2O-H2O ENERGIES AND GRADIENT Total Energy = -14458.2788477 (kcal/mol) Total Energy = -23.040273925 (a.u.) Binding Energy = 92.6586883 (kcal/mol) Isolated Atomic Energy = -14550.9375360 (kcal/mol) Electronic Energy = -35952.6437996 (kcal/mol) Core-Core Interaction = 21494.3649520 (kcal/mol) Heat of Formation = 420.1846883 (kcal/mol) Gradient = 378.7727353 (kcal/mol/Ang) Distant H2O-----H2O ENERGIES AND GRADIENT Total Energy = -14985.9114053 (kcal/mol) Total Energy = -23.881093139 (a.u.) Binding Energy = -434.9738693 (kcal/mol) Isolated Atomic Energy = -14550.9375360 (kcal/mol) Electronic Energy = -27046.8660701 (kcal/mol) Core-Core Interaction = 12060.9546648 (kcal/mol) Heat of Formation = -107.4478693 (kcal/mol) Gradient = 7.0195036 (kcal/mol/Ang) PS: Note also that Extended Huckel and Zindo/S are not suitable for geometry comparisons. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 From: Richy C Reply-To: R.A.Carney@chemistry.leeds.ac.uk Organization: University of Leeds X-Mailer: Mozilla 3.0Gold (Win95; I) MIME-Version: 1.0 To: Hyperchem Subject: single point energies Date: Thu, 30 Oct 1997 13:14:09 + I have created three bimolecular systems all with the same two molecules but each with diferent orientations and geometries. All systems have been optimised by MM+ and a semi empirical single point has been calculated for all cases. The three single point energies in kcal/mol are: +29023, -43275 and -30121. What I would like to know is which system is the most energetically stable......can the negative nature of two of the values be ignored to judge by magnitude alone, or are negative single point energies always more stable than positive ones. hope to hear from you soon. Cheers Richy C (University of Leeds) From: Stavrev, Krassimir Sent: Thursday, October 30, 1997 10:12 AM To: 'Paul_Verhoeven_Chemie Tel3334' Subject: RE: Update values for ZINDOS_1.abp Paul: You may try to contact the original developers of ZINDO - Mike Zerner (zerner@qtp.ufl.edu); ask him if he can give you references or new parameters. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Paul_Verhoeven_Chemie Tel3334 [SMTP:pfmv@maties.sun.ac.za] Sent: Thursday, October 30, 1997 2:08 AM To: hyperchem@hyper.com Subject: Update values for ZINDOS_1.abp Dear HyperChemists, We are using HyperChem 4.5 on Pentium 100MHz under Windows 3.11 Our parameter files like ZINDOS_1.abp contains a lot of blank values for second transition elements, as well for Al, Si and P. I am sure that those parameters are now all available somewhere. If someone is willing to send us updates of parameter files, and in particular ZINDO and ZINDOS parameters (Slater coefficients and IE's) we would appreciate that very much. Any indication where to get parameters from would of course also be of great help to us. Reply to: pfmv@maties.sun.ac.za Yours sincerely Paul Verhoeven ===== Paul FM VERHOEVEN ====================================== * Chemistry department * University of Stellenbosch * Private Bag X1 * Matieland 7602 * South Africa * phone: +27-21-808-3334 * fax: +27-21-808-4336 or +27-21-887-2405 (via MS-Mail) =================================[End-of-transmission]======== From: Laurence Lavelle [lavelle@mbi.ucla.edu] Sent: Friday, October 31, 1997 9:20 AM To: hyperchem@hyper.com Subject: ChemPlus x.x and Amber 5.0 <3.0.32.19971031112027.00a1c8b0@mbi.ucla.edu> MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: multipart/mixed; boundary="---- =_NextPart_000_01BCE616.ABB3FD60" Sender: listadmin@hyper.com Precedence: bulk Reply-To: Laurence Lavelle Hi, HyperChem recently announced various "good deals" for HyperChem and HyperNMR. Is there also a price reduction for current HC 5.02 users who purchase Chemplus x.x? Also what is the current version of ChemPlus? Also an update as to when (if?) Amber 5.0 will be integrated into HyperChem would be helpful for current users to "plan ahead". Thanks Laurence Lavelle """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Molecular Biology Institute, and Department of Chemistry & Biochemistry Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Lab): (310) 206-8270 Phone (Office): (310) 825-2083 Fax: (310) 267-1957 http://www.mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""" It will be a great day when schools have all the money they need, and the military has bake day sales. In nature's infinite book of secrecy A little I can read.