From owner-hyperchem@hyper.com Wed Sep 4 20:37:49 1996 X-Sender: yang@usa1.com To: Hyperchem From: yang@covalent.usa1.com (Jun-Rui Yang) Date: Wed, 4 Sep 1996 18:19:18 -0400 I'd like to use Hyperchem to study new potential ionophores (crowns, cryptands, etc.) for alkali and alkaline earth metal ions. I am a new user. Any references and suggestions are greatly appreciated. =================================================================== Junrui Yang, Ph.D. Phone: 617-938-1140 Covalent Associates, Inc. Fax: 617-938-1364 10 State Street Email: yang@covalent.usa1.com Woburn, MA 01801 web: http://www1.usa1.com/~covalent =================================================================== _______________________________________________________________________________ From owner-hyperchem@hyper.com Thu Sep 5 18:12:52 1996 Date: Thu, 5 Sep 96 14:27 CST From: Brad Spencer 608 262-0536 Subject: Hardware Lock & Windows NT" To: hyperchem@hyper.com, root@piggy.chem.Wisc.EDU I recently moved Hyperchem from a Windows 3.1 system to a Windows NT 3.51 system. This version of HyperChem has a harware lock. It fails to start. Does anyone know if I can get HyperChem to work on the Windows NT system and if so, how? Thanks. _______________________________________________________________________________ From owner-hyperchem@hyper.com Fri Sep 6 13:11:29 1996 Date: Fri, 6 Sep 96 09:46:15 -0400 From: polowin (Joel Polowin) To: Brad Spencer 608 262-0536 , root@piggy.chem.Wisc.EDU, hyperchem@hyper.com Subject: Re: Hardware Lock & Windows NT" > Date: Thu, 5 Sep 96 14:27 CST > From: Brad Spencer 608 262-0536 > > I recently moved Hyperchem from a Windows 3.1 system to a Windows NT 3.51 > system. This version of HyperChem has a harware lock. It fails to start. > > Does anyone know if I can get HyperChem to work on the Windows NT system > and if so, how? HyperChem for Windows will run under Windows NT for Intel provided that you install an NT device driver for the parallel port lock. Hypercube will supply this driver free of charge via uuencoded email or floppy disk upon request with an order. A self extracting file of the drivers is also available from: ftp://ftp.hyper.com/support/ntoldlok.exe (37.6 KBytes) ftp://ftp.hyper.com/support/rainport.exe (220.1 KBytes) The first of these is older, and seems to work correctly with most systems. The second is the latest version from Rainbow, which may be more suitable for new versions of NT. To unarchive the files, copy the executable to a new directory and run it with the '-d' option, for example: rainport -d Then read the README files which will explain the procedure for installing the driver. The new driver should be able to configure itself automatically; the older one requires that you determine the hardware addresses of the parallel port manually, before installation. We welcome feedback on the effectiveness of the new driver; please send E-mail to support@hyper.com 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. It has been reported that the problem appears to involve the NT system file 'pagingfile.sys', which he observed to grow with each exchange of data between front and back ends. When the file reached the maximum size specified in the NT configuration, the calculation halted. But we have not observed this effect ourselves. The problem can be at least partially avoided by reducing the frequency with which the structure is redisplayed on the screen during a calculation. For example, if the structure is redisplayed only every 10th iteration, then the calculation can run 10 times as long before it locks up. 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 Sep 10 05:45:30 1996 Date: Tue, 10 Sep 96 15:44:14 JST X-Sender: m_utida@192.5.1.1 To: hyperchem@hyper.com From: Masahito Uchida Subject: Script for HyperNMR Dir HyperChem users, I'm looking for a script file which is able to use in HyperNMR. Now, I calculate chemical shifts of the system of C15N2O6H18 by Pentium PC with 32MB RAM. This system has many free rotatable single bonds. I think that chemical shifts for every conformation (or conformations as many as possible) has to be calculated to simulate an experimental NMR spectrum. So, I would like to calculate NMR chemical shifts and coupling constants by script (of Windows? or Hyperchem?) like PhiPsi script of HyperChem. Does anyone has a script like PhiPsi ? Any comment or suggestion will be greatly appreciated. Truly, Masahito Uchida ***************************************************************** MASAHITO UCHIDA Analysis section, Tokyo Research Laboratory, TOSOH Corporation, 2743-1 Hayakawa, Ayase-shi, (TEL) (+81)-467-77-2218 Kanagawa-ken 252, (FAX) (+81)-467-77-7135 JAPAN e-mail: m_utida@tosoh.co.jp ***************************************************************** _______________________________________________________________________________ From owner-hyperchem@hyper.com Tue Sep 10 13:43:07 1996 Date: Tue, 10 Sep 1996 16:38:40 +0100 From: dan@tom.fos.su.se (Dan Bergman) To: hyperchem@hyper.com Subject: Is 4.0 compatible with windows NT? In the frequently asked questions it is stated that there are problems with large data transfer when running hyperchem 4.0 under windows NT. Is this problem gone when using hyperchem 4.5 under windows NT? regards, Dan Bergman _______________________________________________________________________________ From owner-hyperchem@hyper.com Tue Sep 10 13:43:50 1996 Date: Tue, 10 Sep 96 10:01:18 -0400 From: polowin (Joel Polowin) To: Masahito Uchida , hyperchem@hyper.com Subject: Re: Script for HyperNMR > Date: Tue, 10 Sep 96 15:44:14 JST > From: Masahito Uchida > > I'm looking for a script file which is able to use in HyperNMR. > Now, I calculate chemical shifts of the system of C15N2O6H18 by > Pentium PC with 32MB RAM. This system has many free rotatable single bonds. > I think that chemical shifts for every conformation (or conformations as > many as possible) > has to be calculated to simulate an experimental NMR spectrum. You would want to calculate spectra for a statistical distribution of available states, yes. This assumes that multiple states have significant populations under the experimental conditions. > So, I would like to calculate NMR chemical shifts and coupling constants > by script (of Windows? or Hyperchem?) like PhiPsi script of HyperChem. > Does anyone has a script like PhiPsi ? HyperNMR cannot be operated by scripts, DDE links, or other external controls. You could use such controls with HyperChem to generate the structures for HyperNMR, but there is no simple way to automate the process of having multiple structures calculated with HyperNMR. You would need to use something like the Windows Recorder, which can simulate mouse and keyboard operations in the absence of a user. I do not know of any software that would make that kind of programming convenient for doing a series of HyperNMR calculations. 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 Sep 10 14:50:06 1996 Date: Tue, 10 Sep 1996 11:51:27 -0700 From: Peter McGarry Organization: PAPRICAN To: hyperchem@hyper.com Subject: H Bonding Hello, I am interested in studying Hydrogen bonds of the type AR-O-H...N where AR-OH is the donor and N(R)3 is the acceptor. I am, admittedly, a neophite when it comes to computational chemistry in general and to Hyperchem in particular and would appreciate advice from those more experienced. My concern is to find the best geometry optmization method. Is Amber the best for geometry optimization? Would one attempt geometry optimization with a semi-empirical method (such as am1)? Are these the best for H-bonding? Can anyone refer me to pertinent literature which would elucidate the appropriate strategy? Thank You for any help you can send my way! Peter -- ------------------------------------------------------ Peter F. McGarry Pulp and Paper Research Institute of Canada 570 Boul. St. Jean, Pointe-Claire, PQ, Canada H9R 3J9 Phone:(514)630-4100 ext. 2230, Fax:(514)630-4134 _______________________________________________________________________________ From owner-hyperchem@hyper.com Wed Sep 11 10:01:36 1996 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: Peter McGarry Date: Wed, 11 Sep 1996 10:50:10 +0100 Subject: Re: H-Bonding Cc: Hyperchem@hyper.com Peter McGarry: > I am interested in studying Hydrogen bonds of the type AR-O-H...N where > AR-OH is the donor and N(R)3 is the acceptor. I am, admittedly, a > neophite when it comes to computational chemistry in general and to > Hyperchem in particular and would appreciate advice from those more > experienced. My concern is to find the best geometry optmization method. > Is Amber the best for geometry optimization? Would one attempt geometry > optimization with a semi-empirical method (such as am1)? Are these the > best for H-bonding? Can anyone refer me to pertinent literature which > would elucidate the appropriate strategy? Thank You for any help you can > send my way! Description of H-bonding with semiempirical procedures is not straightforward. I am interested in the intramolecular H-bonds in beta-hydroxy-ketones and similar compounds (quinizarin, anthralin, etc.) and have applied a number of procedures incl. those that are available with HyperChem. The results diverge considerably: if you apply AM1 or PM3 you get weak and asymmetric H-bonds, but with ZINDO/1 you predict strong and symmetric H-bonds. The "truth" seems to be somewhere in between, and in order to simulate experimental data I have experimented with the addition of an empirical Force Field to the PM3 procedure ("PM3-FF"). This can be achieved with HyperChem in a simple manner by defining appropriate "restraints" (a beautiful tool, see the HyperChem manuals): using length = 1.3 and force const. = 150 for O-H and H..O distances involved in H-bonding I get more reasonable results for beta-hydroxy-carbonyls. Maybe a similar procedure will be useful for your problem. Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757711 Roskilde University (RUC) Fax: +45 46757721 POB 260, DK-4000 Roskilde, Denmark E-Mail: JSL@virgil.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- _______________________________________________________________________________ From owner-hyperchem@hyper.com Wed Sep 11 16:09:24 1996 Date: Wed, 11 Sep 96 13:52:11 -0400 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: Re: Is 4.0 compatible with windows NT? > Date: Tue, 10 Sep 1996 16:38:40 +0100 > From: dan@tom.fos.su.se (Dan Bergman) > > In the frequently asked questions it is stated that there are > problems with large data transfer when running hyperchem 4.0 > under windows NT. Is this problem gone when using hyperchem 4.5 > under windows NT? HyperChem 4 and 4.5 have the same problems under NT 3.51. (I don't think that the FAQ list specifies a HyperChem version.) But over the last two days I have been getting some feedback on the new Windows NT release 4. It seems that HyperChem for Windows will run completely normally under NT 4 if the RAINPORT driver is *not* installed. The communications problems that limit operations under NT 3.51 also seem to have been solved in NT 4. (And it appears that installing RAINPORT will *prevent* HyperChem from communicating with the lock under NT 4... so if you have NT 4, just install HyperChem, stick the lock on the parallel port, and start working. Forget about RAINPORT. If you have it on your system, take it off.) I do not yet have any information about network operation of HyperChem under NT 4. 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 Mon Sep 16 13:07:54 1996 Date: Mon, 16 Sep 1996 14:06:48 GMT X-Sender: anderson@biocserver.bioc.cwru.edu To: hyperchem@hyper.com From: Vernon Anderson Subject: Release 5.0 I do not like to complain, but I do not remember Release 5.0 being announced to this listserver. In June Joel wrote: There will be formal announcements in the usual places -- this mailing list, our WWW page, etc. -- when we get closer to the release. We always walk that fine line between wanting to keep people interested, and not wanting to release information prematurely. I have looked at the web site and seen the announcement of 5.0 after seeing the advertisement in C&E News. However, I could not find in the price list the cost of an upgrade from any of the current versions of Hyperchem. I would urge the readers of this list to support a modest upgrade price for the increased functionality and improved computational ability, however let us urge that the price be reasonable enough so that all who want to upgrade do not find it financially prohibitive. It would be of great interest to this readership if Hyperchem would provide us with a more detailed description of the changes incorporated into 5.0 and some indication of the performance enhancement to be expected from converting to 32 bit code. ************************************************************* Vernon Anderson Department of Biochemistry Case Western Reserve University 10900 Euclid Ave., Cleveland, OH 44106-4935 Phone: 216-368-2599 FAX: 216-368-4544 _______________________________________________________________________________ From owner-hyperchem@hyper.com Mon Sep 16 15:39:19 1996 Date: Mon, 16 Sep 96 12:16:53 -0400 From: polowin (Joel Polowin) To: Vernon Anderson Subject: Re: Release 5.0 Cc: hyperchem@hyper.com > Date: Mon, 16 Sep 1996 14:06:48 GMT > From: Vernon Anderson > > I do not like to complain, but I do not remember Release 5.0 being announced > to this listserver. I'm sorry -- I forgot to post it here. Things have been pretty busy around here as we try to finish off the new release. I'll append the press release below. > It would be of great interest to this readership if Hyperchem would provide > us with a more detailed description of the changes incorporated into 5.0 and > some indication of the performance enhancement to be expected from > converting to 32 bit code. The new features are summarized in the press release. Converting to 32-bit code will not have many signifigant performance effects, since all of the calculations are already 32-bit. Most important effects: there will no longer be an intrinsic limitation on the number of atoms that can be stored (earlier releases were limited by a 16-bit data structure to 32,000 atoms/residues/molecules). Graphical operations and data transfer operations between the computational modules and the graphical module will be much faster under Windows NT, which was relatively slow on the 16 <--> 32-bit data conversions; this will not have much effect under Windows 95. Long file names will be supported. 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. PRESS RELEASE August 26, 1996 FOR IMMEDIATE RELEASE Contact: Marcia Murakami (519) 725-4040 Hypercube, Inc. Hypercube Introduces HyperChem Release 5 Orlando, FL -- Hypercube, Inc. today announced the release of HyperChem 5 for Windows at the 212th National Meeting of the American Chemical Society. HyperChem is an exceptionally powerful and easy to use desktop molecular modeling program. It is unique and well-known among molecular modeling products: running in the familiar Windows environment of the user's PC, it provides a spectacular range of computational tools, and yet is so easy to use that first-year chemistry students are captivated by its interactive 3-D images. HyperChem's principal use is in scientific education and research. It is prized by prominent researchers and students alike for the ready access it provides to a wide range of computation and visualization methods. "Since its first appearance, HyperChem has been a very popular and successful desktop molecular modeling package," said Dr. Neil S. Ostlund, President and CEO of Hypercube, Inc. "The response from our users has been very positive. Now, with still more functionality, speed, and enhanced graphics, HyperChem is an even better product at a very attractive price." The new release represents the first phase in the development of a chemical operating system, according to Ostlund. "HyperChem has always been known for its open architecture," he added. "Now, with the Chemist's Developer Kit, import/export capabilities and completely customizable menus, a richness never before seen in chemical software has been realized." The Chemist's Developer Kit is a set of tools that enables chemists to quickly construct a custom interface between HyperChem and their own chemical software programs. The first commercial implementation, in which HyperChem serves as a front end for calculations performed by Q-Chem, a non- graphical ab-initio quantum chemistry package, was on exhibit today in Q-Chem's demonstration booth at the ACS meeting in Orlando. The development of an interface with GAMESS and other ab-initio quantum chemistry programs is underway. "Operations such as making animations of chemical reactions were possible but a bit tedious with earlier releases," pointed out Dr. Mirek Sopek, developer of the CDK. "These operations and many more are nearly effortless with the CDK. Most exciting of all is the opportunity to interface HyperChem with mainstream applications, whether they are written in FORTRAN, C/C++, or Visual Basic." "HyperChem Release 5 brings a number of the features that our users have been asking for," said Dr. Joel E. Polowin, Manager of Scientific Support at Hypercube. For example, new and more flexible licensing options are available in Release 5, which is a full 32-bit implementation of HyperChem. Important new graphical features include 3D isosurfaces for orbitals, electrostatic potential, total charge density, and spin density; electrostatic potential mapping onto an electron density isosurface, and a ray tracing utility for high quality graphical images. With the addition of Monte Carlo simulation, transition state searching, and Langevin dynamics, HyperChem continues the tradition of providing the most elegant and advanced scientific methods in a consistently accessible form. "Researchers and educators who have come to expect this level of quality and innovation from Hypercube will be very pleased with the new release", said Dr. Diane M. Richardson, U.S. Marketing Manager for Hypercube. "Educators in particular have found that the range of functionality in HyperChem makes it the first choice for chemical modeling software. The convenience of working on one's own desktop PC adds even more value to a product that is known and respected by its users in the scientific community." Pricing (in US$) remains at $1295 (Academic) and $2495 (Commercial) for the current version (now Release 5). Free upgrades are offered to those who purchase Release 4.5 at the $1295/$2495 price from August 1 to the ship date for Release 5. Effective September 15, 1996, new pricing for Release 4.5 will be $895 (Academic) and $1790 (Commercial); Release 4 will be $595 (Academic) and $1190 (Commercial). New pricing for HyperChem Lite is $149 with a student version (CD only; electronic manual on the CD) version for $69. Upgrade pricing: Release 4.5 to 5, US$495 academic, $990 commercial; Release 4 to 5, $795 academic, $1590 commercial. Background Hypercube is a privately held scientific software company incorporated in 1985 and based in Waterloo, Ontario, Canada. Its principal product is HyperChem for Windows. Other products include ChemPlus, a set of extensions to HyperChem, HyperNMR, a package that performs a priori quantum mechanical simulation of NMR spectra, and HyperChem Lite, a much lower cost subset of HyperChem, designed for students and molecular modeling beginners. A Windows NT version of HyperChem 4 is also available for the Digital Equipment Corporation Alpha PC, as are client- server versions of HyperChem that use UNIX computational servers from Silicon Graphics, Digital Equipment Corporation, and IBM. HyperChem 4.5 is also available for Silicon Graphics and RS/6000 workstations. HyperChem and HyperChem Lite are trademarks of Hypercube, Inc. All other trade and product names mentioned are the service marks, trademarks or registered trademarks of their respective holders. _______________________________________________________________________________ From owner-hyperchem@hyper.com Wed Sep 18 18:22:13 1996 Date: Wed, 18 Sep 96 14:46:12 -0400 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: HyperChem and Novell I thought that I should pass along the following... We had heard recently from Rainbow, Inc. (who make the license management software that we use) that there were some occasional problems with running the network license manager software on a Novell server if Microsoft's networking was used. I just received a call from a customer that described a specific example. They had been trying to run HyperChem over their network, with the license manager running on Novell Netware 4.1 on an HPLC100 machine, and with Windows 95 on the local machines. When they were using Microsoft's Windows 95 client for Novell, they had many problems with HyperChem -- often it couldn't get a license at all; other times its license would time out unexpectedly, or the connection would otherwise be broken. When they switched to using the Novell Client-32 for Windows 95, all of the problems stopped, and HyperChem has been running properly ever since. 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 Sep 20 13:10:44 1996 Date: Fri, 20 Sep 1996 09:41:47 -0400 X-Sender: txd6@email.psu.edu To: hyperchem@hyper.com From: txd6@psu.edu (Tim Dunbar) Subject: Windows NT as network server Hi, Does anyone know if it is possible to use a Windows NT server as the license server for a one license network version of Hyperchem 4.5? Please reply via e-mail, Tim Tim Dunbar Chemistry Department, 230 Innovation Blvd., Materials Research Institute, Room 110 phone: (814) 865-0149 home phone: 234-9625 fax: (814) 863-0618 e-mail: txd6@psu.edu _______________________________________________________________________________ From owner-hyperchem@hyper.com Fri Sep 20 15:26:49 1996 Date: Fri, 20 Sep 96 13:40:33 -0400 From: polowin (Joel Polowin) To: txd6@psu.edu (Tim Dunbar) Subject: Re: Windows NT as network server Cc: hyperchem@hyper.com Date: Fri, 20 Sep 1996 09:41:47 -0400 From: txd6@psu.edu (Tim Dunbar) > Does anyone know if it is possible to use a Windows NT server as the license > server for a one license network version of Hyperchem 4.5? Windows NT 3.51 -- it should be possible, depending on your network; at least it works for us. You would use the NSRVGX driver, available from our ftp and WWW sites; you might also need the RAINPORT driver on the machine with the lock. I understand that HyperChem 4.5 running under NT 3.51 cannot obtain a license over the network; it can only access a local lock. Windows NT 4 -- no information yet. One of the Rainbow tech support people told me that the network licensing stuff that worked properly under the beta versions of NT 4 does not work under the release version of NT 4; they are working on the problem. 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 Sep 28 19:14:23 1996 From: "Tim Wilkinson" Organization: Wheaton College To: hyperchem@hyper.com Date: Sat, 28 Sep 1996 15:10:38 CST6CDT Subject: help! Reply-To: timothy.j.wilkinson@wheaton.edu I've been using HyperChem (4.0) for my organic class and have made a few assignments for students. I worked out the key last summer with no dificulties. Now, when I attempt to measure the bond length or angles of ethane the status line simply gives "selected molecule1, charge 0" and the structure is selected (green). Does anyone have a suggestion? Tim Wilkinson _______________________________________________________________________________ From owner-hyperchem@hyper.com Sat Sep 28 21:57:01 1996 Date: Sat, 28 Sep 96 20:04:55 -0400 From: polowin (Joel Polowin) To: hyperchem@hyper.com, timothy.j.wilkinson@wheaton.edu Subject: Re: help! > From: "Tim Wilkinson" > Date: Sat, 28 Sep 1996 15:10:38 CST6CDT > > I've been using HyperChem (4.0) for my organic class and have made a few > assignments for students. I worked out the key last summer with no > dificulties. Now, when I attempt to measure the bond length or angles > of ethane the status line simply gives "selected molecule1, charge 0" and the > structure is selected (green). Does anyone have a suggestion? Tim You have the selection level set to Molecules, instead of Atoms as you need it. See the top of the Select menu. 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 Mon Sep 30 12:07:33 1996 From: "Udo Haberl" To: hyperchem@hyper.com Date: Mon, 30 Sep 1996 13:34:46 GMT+1 Subject: Spin densities with Hyperchem 4.5 ? Reply-To: haberl@uni-bonn.de Hi, I am working with Hyperchem 4.5 and calculate the properties of radical cations with AM1 / UHF. How can I get the values for spin densities (assigned to the different atoms)? It is possible to display charges on atoms (as labels), but how can I get the spin densities? I can display the spin densities as a contour plot, but how can I get the numerical values of the spin densities on the different atoms? >From a log file? Thanks for your answer, Udo ------------------------------------------------------------------ Dipl.-Chem. Udo Haberl Institut fuer Organische Chemie und Biochemie Gerhard-Domagk-Str. 1 D-53121 Bonn Germany e-mail: haberl@uni-bonn.de ------------------------------------------------------------------ _______________________________________________________________________________ From owner-hyperchem@hyper.com Mon Sep 30 12:49:53 1996 Date: Mon, 30 Sep 96 10:06:56 -0400 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: HyperChem and NT 4.0 It appears that HyperChem runs properly under NT version 4 -- at least, from what we have heard so far. No extra port driver is needed, as it was with earlier versions of NT; the communications problems of earlier NT versions have gone. But as with Windows 95, there is one peculiar limitation for getting DDE and script commands to work properly. With Windows NT 4.0, it is necessary to set the "default locale" to "US" in order to get HyperChem to recognise its script and DDE commands. The "Regional Settings" do not appear to be limited. Two weeks ago, I finally got a response from my message to Microsoft's support address, which I sent at the end of March asking for help with this problem. Their response told me to look at their web page. 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 Mon Sep 30 16:02:27 1996 Date: Mon, 30 Sep 96 13:26:45 -0400 From: polowin (Joel Polowin) To: hyperchem@hyper.com, haberl@uni-bonn.de Subject: Re: Spin densities with Hyperchem 4.5 ? > From: "Udo Haberl" > Date: Mon, 30 Sep 1996 13:34:46 GMT+1 > > I am working with Hyperchem 4.5 and calculate the properties > of radical cations with AM1 / UHF. > How can I get the values for spin densities (assigned to the > different atoms)? It is possible to display charges on atoms (as > labels), but how can I get the spin densities? I can display the > spin densities as a contour plot, but how can I get the numerical > values of the spin densities on the different atoms? > >From a log file? There is not an easy way to determine this. You can plot a series of contour plots, changing the contour levels to focus on the contour value you are looking for. Alternately, you can calculate the spin density at the nucleus empirically from the valence s-orbital spin density; see Pople and Beveridge, _Approximate Molecular Orbital Theory_, p. 128 to 143. With HyperChem 4.5 for SGI and HyperChem 5 for Windows, you can plot the spin density as an isosurface and change the contour level up and down until you find the value at which the isosurface is just visible at the nucleus. But again, this is a method of searching by successive approximations instead of a direct method. 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 Mon Sep 30 19:18:34 1996 Date: Mon, 30 Sep 1996 15:45:36 -0400 (EDT) From: "A. B. P. Lever" To: hyperchem@hyper.com Subject: ChemPlus Running ChemPlus as a plug-in to the hyperchem PC programme, we find that the s and p orbitals are converted from a two dimensional display in the hyperchem programme to the 3 dimensional display in the ChemPlus programme, but curiously d orbitals disappear completely- i.e. they are seen in the 2D hyperchem screen, but are absent from the 3D Chemplus screen- has anyone met this before ? Does anyone know a "fix " Thanks Barry Lever -- A. B. P. Lever; FAX 416-736-5936; local phone 416-736-2100 x22309 Internet: BLEVER@YORKU.CA _______________________________________________________________________________ From owner-hyperchem@hyper.com Mon Sep 30 22:20:44 1996 Date: Mon, 30 Sep 96 20:48:49 -0400 From: polowin (Joel Polowin) To: "A. B. P. Lever" , hyperchem@hyper.com Subject: Re: ChemPlus > Date: Mon, 30 Sep 1996 15:45:36 -0400 (EDT) > From: "A. B. P. Lever" > > Running ChemPlus as a plug-in to the hyperchem PC programme, we find that > the s and p orbitals are converted from a two dimensional display in the > hyperchem programme to the 3 dimensional display in the ChemPlus programme, > but curiously d orbitals disappear completely- i.e. they are seen in the 2D > hyperchem screen, but are absent from the 3D Chemplus screen- has anyone met > this before ? Does anyone know a "fix " I've never had this reported before, and all that I can think of is that you have the isosurface grid value set such that you can see the s and p orbitals but not the relatively diffuse d orbitals. If I calculate a single Fe atom with Extended Huckel, plot the contour grid of the HOMO, and then bring the "structure" and the orbital into Molecule Presentations, I get a nice view of the orbital if the isosurface value is set to 0.02 and the Grid point step size is 0.2 A, giving a 17 x 17 x 17 grid. With a very coarse grid, the orbital doesn't appear. If the problem persists, please tell me what structure you're working with (send me the HIN file by E-mail), which orbital(s) you're looking at, and what settings you're using for the isosurface. 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.