From owner-hyperchem@hyper.com Fri Dec 1 16:45:28 1995 Date: Fri, 01 Dec 1995 10:39:42 -0600 To: hyperchem@hyper.com From: ljs@interaccess.com (Louis J. Sharp IV) Subject: Polymers Is there anyone out there using Hyperchem to do polymer modelling? I would be interested in talking to them. My interest are in simple organic polymers. ========================================================================== Dr. Louis J. Sharp IV Director Scientific Affairs Dexter Packaging Products Phone (708)623-4200 ext 4418 email ljs@interaccess.com ========================================================================== ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Dec 1 18:02:10 1995 Date: Fri, 1 Dec 95 13:33:53 -0500 From: polowin (Joel Polowin) To: rasimas@photon.cem.msu.edu Subject: HyperChem under NT 3.51 Cc: hyperchem@hyper.com Jeff Rasimas and others have previously had problems in running HyperChem in extended calculations under Windows NT, and ChemPlus used not to work at all under NT. We've finally got a reasonably fast machine to test NT on, and the current version of the operating system. HyperNMR and ChemPlus appear to run properly under the current version of Windows NT (3.51, 2nd patch level). There is a communications problem between the graphical display and the computational modules such that after a large amount of data has passed back and forth between the two, the calculation aborts and HyperChem reports a communication problem. At this point, one can save the structure, restart HyperChem, and continue the calculation. With earlier versions of Windows NT, both the graphical and computational modules simply froze (and ChemPlus and HyperNMR did not work properly). None of these problems are seen with Windows or Windows 95, and the problem appears to lie in Windows NT. 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 Fri Dec 1 18:13:04 1995 Date: Fri, 01 Dec 1995 13:32:43 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: Re: ChemPlus Problems To: hyperchem@hyper.com Hi HyperChemers, Just a note to respond to Joel Polowin's reply to my initial request for advice on my problems with ChemPlus > From: Paddy Kane > > With regard to the presentations module of Chemplus: > > a) If I am viewing a molecule in the main Hyperchem window and I > > choose Display/Presentations, I get an error message saying > > "Query-value: Unknown variable 'atomic number' " > What have you changed since the software worked? > If you have switched to Windows 95, the problem is that Win'95 > could not be installed on top of an existing copy of Windows; if > this happens, it appears that a built-in Windows function for text > comparison gets confused, and HyperChem is not able to recognise > some script commands. In general, getting rid of all of the old > Windows files *before* installing Win'95 seems to solve the > problem. If necessary, so does deleting all Win'95 files (and any > remaining Windows files) and re-installing Win'95. You should > reboot your computer so that all the new settings come into effect. > We are still looking for a more elegant solution to the problem. Since the sofware worked we have installed HyperChem/ChemPlus on a new computer with WINDOWS 95 which did NOT previously have another version of WINDOWS Since I wrote the original message I have since encountered another problem: If I attempt to RMS overlay two molecules with SELECTED parts I get the error messages: "Unknown variable selected atom" "Atoms must be selected in exactly two molecules" If it helps, the computer is a 100 MHz Gateway Pentium. A colleague, using a 75 MHz Gateway Pentium and WINDOWS 95 is experiencing the same problems. Regards, Paddy Paddy Kane E.mail: 94970459@vax1.dcu.ie School of Chemical Sciences Dublin City University Dublin Ireland P.S. I also initially reported a problem with selecting atoms within the Presentations module of ChemPlus. I now find that I can select an atom without selecting the whole molecule if the hydrogens are displayed. ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Dec 4 17:36:41 1995 From: "Robert K. Szilagyi" Date: Mon, 4 Dec 1995 18:59:31 -0800 To: hyperchem@hyper.com Subject: MM+ calculations Cc: szilagyi@indy.mars.vein.hu Dear Users, Since I am evaluating a "hot-mix demo" version of Hyperchem Release SGI4.5 I have no hard copy documentation only some postscript file and on-line help and I cannot find a command to increase the level (detail) of output from MM calculations. I would like to know the actual values of some parameters noted as default. For example: I have a transition metal complex contains tungsten atom. The MM+ atom type of this atom is **. The log file says: Default parameters being used for stretches ... van der Waals ... bends. What are these so-called default parameters? Thanks for any replies in advance, Rob -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi University of Veszprem METMOD FF Ph.D. student Dept. Org. Chem. L1 Email: szilagyi@elod.vein.hu Veszprem, H-8201 L2 | R1 Phone: +36-(88)-422022/395 Egyetem u. 10 >W=C< :-) -> +36-(20)-461413 (0-24 h) P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 http://mm1.vein.hu/ http://mm2.vein.hu/~isom ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ *************** All opinions are my own, NOT my employer's *************** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Dec 4 19:15:58 1995 Date: Mon, 4 Dec 95 14:49:24 -0500 From: polowin (Joel Polowin) To: Paddy Kane <94970459@vax1.dcu.ie> Subject: Re: ChemPlus Problems Cc: hyperchem@hyper.com > Date: Fri, 01 Dec 1995 13:32:43 +0000 (GMT) > From: Paddy Kane <94970459@vax1.dcu.ie> > > Since the sofware worked we have installed HyperChem/ChemPlus > on a new computer with WINDOWS 95 which did NOT previously > have another version of WINDOWS If you'll tell me what specific options you selected during the Win'95 installation that involved International settings or related options, we will try to reproduce the problem here. To date, only one person has reported that a clean installation of Win'95 did not let ChemPlus work with HyperChem, and my request that he check a few settings and tell me what options he used didn't bring a response. Has anybody else on the list had problems like this with Windows 95? > P.S. I also initially reported a problem with selecting atoms > within the Presentations module of ChemPlus. I now find that I > can select an atom without selecting the whole molecule if the > hydrogens are displayed. As I said, the Presentations module of ChemPlus *cannot* select molecules. If you click on an atom, that atom will be selected; if you click anywhere else, *all* atoms will be selected. If atoms are drawn with large radii, clicking on the outside edge of an atom may not be close enough to the atom's centre for the software to register, so everything would be selected. If hydrogens are displayed, more atoms are showing so one has to be more careful in clicking on an atom, making it more likely that one will click near its centre. 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 Dec 5 20:15:46 1995 From: "Jeff Bocarsly" Organization: UConn Department of Chemistry To: hyperchem@hyper.com Date: Tue, 5 Dec 1995 15:15:58 EST Subject: other file formats Has anyone written translators for outputs of non-hyperchem computational programs, so that they can be read into hyperchem? I am specifically interested in wether GAMESS output files can be read into Hyperchem to take advantage of its superior visualization tools for MOs. Thanks Jeff Bocarsly Department of Chemistry University of Connecticut phone: 860-486-3221 fax: 860-486-2981 bocarsly@nucleus.chem.uconn.edu bocarsly@uconnvm.uconn.edu ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Dec 6 18:15:12 1995 Date: Wed, 6 Dec 95 13:00:32 -0500 From: polowin (Joel Polowin) To: bocarsly@nucleus.chem.uconn.edu Subject: Re: other file formats Cc: hyperchem@hyper.com > From: "Jeff Bocarsly" > Date: Tue, 5 Dec 1995 15:15:58 EST > > Has anyone written translators for outputs of non-hyperchem computational > programs, so that they can be read into hyperchem? I am specifically > interested in wether GAMESS output files can be read into Hyperchem to > take advantage of its superior visualization tools for MOs. The SGI version of HyperChem comes with a utility that can translate Gaussian 92 or 94 grid data output so that it can be imported to HyperChem and displayed as an isosurface. I can't think of any other related utilities at the moment. As far as structures themselves go, of course, there are a number of utilities available which can translate file formats to something that HyperChem can read. One of the most popular is BABEL. For information about BABEL, finger babel@mercury.aichem.arizona.edu, or write to that address. 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 Thu Dec 7 22:15:50 1995 Date: Thu, 7 Dec 1995 16:47:34 -0700 (MST) From: Paul Scott To: hyperchem@hyper.com Subject: Cremer-Pople pucker parameters Dear Hyperchemists: Can anyone suggest where I could get a routine to calculate pucker parameters for pyranoid rings? I need this to analyze the results of some MD simulations. Something that could be turned into an Excel macro would be simplest but a stand-alone program would be o.k. too. Paul Scott Department of Biochemistry University of Alberta Edmonton Alberta Canada. ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Dec 8 13:25:27 1995 Date: Fri, 8 Dec 1995 15:02:49 +0100 From: hocquet To: hyperchem@hyper.com Subject: macintosh sorry for this more commercial than technical question : does a macintosh version of hyperchem exist in the united states ? if not, is one expected in the near future ? thank you ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Dec 12 13:38:08 1995 Date: 12 Dec 1995 14:24:06 +0100 (MET) From: fvflc_sz Subject: test installation Hyperchem release 4.5 for Silicon Graphics work stations To: hyperchem@hyper.com From: NAME: Sarholz. Walter TEL: 0711/811-6333 ADDR: 201 To: in%"hyperchem@hyper.com"@inet Dear Sirs, to a collegue of mine, Dr. Brinz, Hyperchem relaese 4.5 was offered for evaluation by the company Scientific in D-55270 Ober-Olm, Germany. To install this software for testing purposes we need a license number. Please send it per e-mail or to the following address: Robert Bosch GmbH z. Hd. Dr. Walter Sarholz Abteilung FV/FLC Postfach 106050 D-70049 STUTTGART =========== G E R M A N Y or by fax to 49-711-8117603 (49 for Germany, 711 for Stuttgart). Our registration card number is 600-10001102, our computer number is 8120 7909 2358 0180 6. Sincerely yours, W. Sarholz ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Dec 14 16:10:20 1995 Date: Thu, 14 Dec 95 11:27:27 -0500 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: HyperChem and Windows 95 One of our customers in Germany seems to have found a critical factor with regard to whether or not HyperChem (and ChemPlus and HyperNMR) will run properly under a given installation of Windows 95. Having tried the "clean installation" that we suggested, and making sure that his Numbers settings had the period as the decimal marker, etc., he tried changing the Regional Settings to "English (United States)". And then, finally, everything worked. In my subsequent tests, I found that "English (United States)" works while "English (Canadian)", "English (Ireland)", "German (Standard)", "Spanish (Modern Sort)", "Dutch (Standard)", and "French (Standard)" do not. I do not know what the difference is between "United States" and "Canadian" English, according to Microsoft; I am not sure that I *want* to know. (Perhaps, with "Canadian", Windows 95 automatically inserts the word "Eh?" at random intervals in text that it processes. Perhaps all numbers are automatically put through a currency conversion to US$, so that for any national setting other than "United States", the numbers are changed...) I am now guessing that the reason that the "clean installation" helped some people is that when they upgraded from Windows, their old International settings were read, and used to set the new Regional Settings. With a "clean installation", Win'95 defaults to the United States settings. There are a LOT of possible Regional Settings in Windows 95. If you are using Win'95, I would appreciate any information that you can give me on this matter. Have you had trouble running HyperChem and/or the add-ons when the Regional Setting was "English (United States)"? Have you been successful in running them with any other setting? Regards, 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 Dec 19 10:49:59 1995 Date: Tue, 19 Dec 1995 10:07:42 GMT To: hyperchem@hyper.com From: Martin.McCoustra@Nottingham.AC.UK (Dr. Martin McCoustra) Subject: HyperChem and ChemPlus under Windows NT Ver 3.51 Joel, I've been experiencing very similar problems to those reported by Paddy Kane with his Hyperchem installation on Windows 95 a couple of weeks ago. Noting your solution to his problem involving the International Settings in Windows, I tried the same trick with NT. The fix also works for NT as both HyperChem and ChemPlus now appear to behave properly together. Is there any chance of a full 32-bit version of HyperChem and ChemPlus for use with NT (of course, binary compatible with the range of platforms on which NT itself runs - Intel, MIPS, Alpha, and PowerPC) coming along in the near future? Martin McCoustra Department of Chemistry University of Nottingham, UK. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Dec 19 18:16:04 1995 Date: Tue, 19 Dec 95 14:22:45 -0500 From: polowin (Joel Polowin) To: Martin.McCoustra@Nottingham.AC.UK (Dr. Martin McCoustra) Subject: Re: HyperChem and ChemPlus under Windows NT Ver 3.51 Cc: hyperchem@hyper.com > Date: Tue, 19 Dec 1995 10:07:42 GMT > From: Martin.McCoustra@Nottingham.AC.UK (Dr. Martin McCoustra) > > I've been experiencing very similar problems to those reported by > Paddy Kane with his Hyperchem installation on Windows 95 a couple of weeks > ago. Noting your solution to his problem involving the International > Settings in Windows, I tried the same trick with NT. The fix also works for > NT as both HyperChem and ChemPlus now appear to behave properly together. Thanks for telling us. I'm not sure that the NT situation is related; I think that ChemPlus has not worked with NT until most recent revision of NT, regardless of the language setting. On the other hand, it may be that NT suffered from *both* problems, and now has just the one. > Is there any chance of a full 32-bit version of HyperChem and > ChemPlus for use with NT (of course, binary compatible with the range of > platforms on which NT itself runs - Intel, MIPS, Alpha, and PowerPC) coming > along in the near future? It is my understanding that we intend to have NT-native versions of HyperChem for the next release, including Intel and Alpha. I don't know about the other platforms. ChemPlus is a separate development problem since most of its modules were written in such tools as Visual Basic, which aren't available for NT (or SGI). To do a version of ChemPlus for the other platforms would require completely rewriting the package. These things are on the development wish list but you shouldn't expect them immediately. 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 Dec 19 19:09:35 1995 From: "Smar, Michael Pha" To: hyperchem Subject: RE: HyperChem and ChemPlus under Windows NT Ver 3.51 Date: Tue, 19 Dec 95 14:16:00 PST How about OS/2?! ---------- From: Martin.McCoustra To: hyperchem Subject: HyperChem and ChemPlus under Windows NT Ver 3.51 Date: Tuesday, December 19, 1995 10:07AM Joel, I've been experiencing very similar problems to those reported by Paddy Kane with his Hyperchem installation on Windows 95 a couple of weeks ago. Noting your solution to his problem involving the International Settings in Windows, I tried the same trick with NT. The fix also works for NT as both HyperChem and ChemPlus now appear to behave properly together. Is there any chance of a full 32-bit version of HyperChem and ChemPlus for use with NT (of course, binary compatible with the range of platforms on which NT itself runs - Intel, MIPS, Alpha, and PowerPC) coming along in the near future? Martin McCoustra Department of Chemistry University of Nottingham, UK. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Dec 19 23:38:00 1995 Date: Tue, 19 Dec 1995 17:50:56 -0800 (PST) To: polowin (Joel Polowin), Martin.McCoustra@Nottingham.AC.UK (Dr. Martin McCoustra) From: "Michael B. Bolger, Ph.D." Subject: Re: HyperChem and ChemPlus under Windows NT Ver 3.51 Cc: hyperchem@hyper.com It is my understanding that Visual Basic 4.0 Enterprise edition is capable of full 32-bit application development for Win95 and WinNT. > >> Is there any chance of a full 32-bit version of HyperChem and >> ChemPlus for use with NT (of course, binary compatible with the range of >> platforms on which NT itself runs - Intel, MIPS, Alpha, and PowerPC) coming >> along in the near future? > >It is my understanding that we intend to have NT-native versions of >HyperChem for the next release, including Intel and Alpha. I don't know >about the other platforms. ChemPlus is a separate development problem since >most of its modules were written in such tools as Visual Basic, which aren't >available for NT (or SGI). To do a version of ChemPlus for the other >platforms would require completely rewriting the package. Not. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Dec 20 17:46:39 1995 Date: Wed, 20 Dec 95 13:15:03 -0500 From: polowin (Joel Polowin) To: "Smar, Michael Pha" Subject: RE: HyperChem and ChemPlus under Windows NT Ver 3.51 Cc: hyperchem@hyper.com > From: "Smar, Michael Pha" > Date: Tue, 19 Dec 95 14:16:00 PST > > How about OS/2?! The current Windows versions seem to run correctly in WIN-OS/2, either as windows in OS/2 or in full-screen WIN-OS/2 mode. I can send information about the setup on request; I have no information about language settings or other obscure effects that have caused trouble with the various forms of Windows. I have had no complaints of any kind whatsoever about problems in running our software in this way; I don't know if that's because there really aren't any software conflicts, or because very few people are trying to run it under OS/2. As usual, feedback from people who've tried it would be appreciated. We have not scheduled a native OS/2 version of HyperChem for release in the immediate future; I cannot comment beyond that. 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 chrmiri@techunix.technion.ac.il Mon Dec 25 08:53:55 1995 Date: Mon, 25 Dec 1995 15:30:49 +0200 (EET) From: Miri Karni To: hyperchem Subject: Hyperchem for PC windows Hello, I am considering to order Hyperchem for PC windows. Please Fax me the price list for Hyperchem utilities. Please inform me by e-mail about the hardware requirements of the software. I should mention that I already have the demo for Hyperchem. Best wishes for 1996 Miri Karni ******************** ****************************************************************************** Dr. Miri Karni Department of Chemistry Technion - Israel Institute of Technology Haifa 32000 Israel e-mail: chrmiri@tx.technion.ac.il FAX:972-4-8233735 PHONE:972-4-8292699 ****************************************************************************** ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Dec 26 04:42:12 1995 Date: Tue, 26 Dec 1995 08:42:01 +0200 (IST) From: Daniel Kost To: polowin Cc: Daniel Kost , hyperchem@hyper.com I use Hyperchem to calculate molecular donor-acceptor (CT-charge transfer) complexes. Typically Hyperchem will optimize the various geometrical parameters (using AM1 or PM3), but will fail miserably on shallow potentials, such as the distance between the two aromatic rings belonging to acceptor and donor. Depending on the initial distance, Hyperchem reports different final distances (for example, if we start with 4.5 A for the distance between parallel benzene rings, it converges to something like 4.55, and if we use 5.0 A for the initial value we end up with something like 4.9. for the very same pair of donor and acceptor molecules). We tried to tighten the convergence, but this did not solve the problem. What finally did solve the problem, was running the optimization using GAUSSIAN94 software, with the same AM1 and PM3 levels. The optimization converged to the same value from both sides. Any suggestions? comments? I would hate to have to abandon these calculations on Hyperchem in favor of Gaussian. Best wishes for a Happy New Year. Daniel Kost