From owner-chemistry@ccl.net Thu Feb 22 02:39:41 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id CAA18480; Thu, 22 Feb 1996 02:13:35 -0500 (EST) Received: from chemib5.tau.ac.il for silviu@chemib5.tau.ac.il by bedrock.ccl.net (8.7.1/950822.1) id CAA15031; Thu, 22 Feb 1996 02:13:20 -0500 (EST) Received: by chemib5.tau.ac.il (AIX 3.2/UCB 5.64/4.03) id AA22921; Thu, 22 Feb 1996 09:00:30 +0100 Date: Thu, 22 Feb 1996 09:00:12 +0100 (NFT) From: Zilberman Silviu To: computational chemistry Subject: Mathematical softwares for Unix - Summery Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters, Here is a summery of responses I got for my question. My original mail was: >>Hello netters, >>I was looking but I couldn't find any unix mathematical software that is as >>comfortable and easy to use as MatCad. >>Does anybody knows about a version of MatCad for unix, or similar >>softwares, that allows the presentation of graphics and calculations >>on the same screen? >>I'll summerize the answers. >> >> Silviu Zilberman The answers I got are as follows: #################################################### Date: Wed, 7 Feb 1996 17:05:44 +0100 (MET) From: Serge Pachkovsky To: Zilberman Silviu Subject: Re: CCL:MatCad for unix (x11) ? > I was looking but I couldn't find any unix mathematical software that is as > comfortable and easy to use as MatCad. MatLab, as well as Mathematica and Maple are available on several unices. All three are supported on Sun, IBM RS/6k and SGI machines. Quite likely, other *nix dialects are also supported at least by some of the vendors. Wolfram Research (vendor of Mathematica, which happens to be my personal favorite) is accessible electronically at http://www.wri.com (or sales@wri.com, if you'd like to order Mathematica right away ;-). Be prepaired for a stiff price, though... Regards, /Serge.P #################################################### Date: Wed, 7 Feb 96 17:32:27 GMT From: Dave Cosgrove To: silviu@chemib5.tau.ac.il Subject: Re: CCL:MatCad for unix (x11) ? Dear Silviu, I have recently installed octave which I got from the /pub/gnu directory at prep.ai.mit.edu. It seems to be pretty good and claims to be able to use MathCad scripts. Dave *** --- __o __o __o *** *** ------ \<, \<, \<, *** *** ----- ( )/ ( ) ( )/ ( ) ( )/ ( ) *** #################################################### Subject: Unix mathematical software Silviu, I believe Maple, Mathematica, and Macsyma all have unix versions. I think the MathCAD symbolic calculation engine is from Maple. Tom Huff #################################################### Date: Wed, 7 Feb 1996 12:38:22 -0500 (EST) From: Joseph Landman To: Zilberman Silviu Subject: Re: CCL:MatCad for unix (x11) ? Shalom Silviu: In a nutshell, Mathematica, Maple, and Macsyma let you do precisely that. Joe #################################################### Date: Wed, 7 Feb 1996 19:37:11 +0200 (EET) From: Jussi Eloranta To: Zilberman Silviu Subject: Re: CCL:MatCad for unix (x11) ? Mathematica, Maple and Macsyma run on Unix. There is also a free package (similar to Macsyma) available called maxima. Maxima compiles at least on Linux machines. I think that Mathematica is the easiest one to use from these. Jussi #################################################### Date: Wed, 7 Feb 1996 18:27:42 GMT From: "Gregg B. Wells" To: silviu@chemib5.tau.ac.il Subject: MatCad or other Silviu, you may want to look at Maple as mathematical software for a UNIX computer. You can get more information about Maple from the company's web site at http://www.maplesoft.com. Gregg Wells Department of Pathology University of Pennsylvania Philadelphia, Pennsylvania USA email: wells@athens.dental.upenn.edu #################################################### Date: Thu, 8 Feb 1996 08:23:12 +0200 (GMT+0200) From: Craig Taverner To: Zilberman Silviu Subject: Re: CCL:MatCad for unix (x11) ? MuPAD is the only one I know, but I think it puts the mathematics and the graphics on separate screens Here are the www and ftp sites for MuPAD: ------------------------------------------------------------------- http://math-www.uni-paderborn.de/~cube/ math-ftp.uni-paderborn.de:/pub/MuPAD/doc/muphtml.tgz. ------------------------------------------------------------------- "Never make anything simple and efficient when a way can be found to make it complex and wonderful." Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa tel: +27-11-716-2290 fax: +27-11-716-3826 email: craig@hobbes.gh.wits.ac.za www: http://www.gh.wits.ac.za/craig #################################################### Date: Mon, 12 Feb 1996 09:26:50 +0100 (MET) From: Carlo Nervi To: Zilberman Silviu Subject: Re: CCL:MatCad for unix (x11) ? You can find a lot of Free and Commercial Scientific Software (including Mathematica) under Linux on: http://chpc06.ch.unito.it/linux/linux_prg.html If you don't have Netscape 2.0, try: http://chpc06.ch.unito.it/linux/linux_old.html Hope this help, Carlo Nervi ---------------------------------------------------------------------------- Dr. Carlo Nervi Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, via P. Giuria 7, 10125 Torino, ITALY phone: (Italy)-11-6707508 | e-mail: nervi@chpc06.ch.unito.it fax: (Italy)-11-6707855 | nervi@silver.ch.unito.it http://chpc06.ch.unito.it/ ---------------------------------------------------------------------------- #################################################### Thanks again for all the answers. Silviu. **************************************************** * Silviu Zilberman * * Tel - Aviv University * * Faculty of Exact Sciences, Chemistry department * * Israel * * * * E-mail: silviu@chemib5.tau.ac.il * **************************************************** From wallenborn@phys.chem.ethz.ch Thu Feb 22 08:48:48 1996 Received: from bernina.ethz.ch for wallenborn@phys.chem.ethz.ch by www.ccl.net (8.7.1/950822.1) id HAA22351; Thu, 22 Feb 1996 07:57:19 -0500 (EST) Received: from helios (actually helios-chem.ethz.ch) by bernina.ethz.ch with SMTP inbound; Thu, 22 Feb 1996 13:57:00 +0100 Received: from jetson by helios.ethz.ch id AA20036; Thu, 22 Feb 1996 13:56:58 +0100 Sender: wall@phys.chem.ethz.ch Message-Id: <312C6819.2EE8@phys.chem.ethz.ch> Date: Thu, 22 Feb 1996 13:56:57 +0100 From: Ernst Wallenborn Organization: ETH Zuerich X-Mailer: Mozilla 2.0 (X11; I; SunOS 5.4 sun4m) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: [S] Summary: MOPAC POLAR problems X-Url: http://www.ccl.net/ccl/welcome.html#3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thanks to all who responded. My original message was ----begin included message---- Hi there, I'm trying to calculate molecular polarizabilities of medium sized organic molecules with MOPAC 93. Typically an input deck would look like that: am1 polar foo bar H 0.00000 0 0.00000 0 2.48400 0 C 0.00000 0 0.00000 0 1.39800 0 [...] This works as long as i restrict the calculation to ground states even with keywords like CISD. However as soon as i specify ROOT=n (even with n==1) or EXCITED the calculation fails, giving NaNs for all of the polarizabilities, for example with am1 polar(e=0) cisd c.i.=4 root=1 singlet In MOPAC 6 polarizabilities used to be available for all states and methods. Am i doing something wrong or just something i'm not supposed to do anyway? ----end included message---- Basically the answer to my question was: I was doing something i was not supposed to do anyway. Henry Kurtz pointed out that TDHF as employed in MOPAC93 does not compute CI polarizabilities: ----begin quote---- Ernst, The polarizability and hyperpolarizability calculations in MOPAC96 are defaulted to be done using a TDHF (freq. dep.) method. This does not allow anything but RHF reference states (If anything else works it's an accident.) The older versions of mopac used a finite-field procedure to calculate polarizabilities. This does not allow frequency dependent calculations but does allow any type of reference state. If it wasn't done, it should be possible to have both methods available but that's up to Jimmy Stewart to work out. If you have any questions about these methods, let me know. My group wrote the code that is in the MOPAC programs. Henry ----end quote---- In the documentation of MOPAC7 it is mentioned that switching between the two methods should be possible. However the MOPAC7 source code made no provisions for this, and the MOPAC93 documentation doesn't even mention it anymore. So all CI polarizabilities have to be done in MOPAC6. BTW, the bug reported in (Stewart, CCL:13-DEC-1994) is still there. I got MOPAC93 from QCPE four weeks ago, and had to patch i. (Thanks to Steve Bowlus for giving me this information.) -- -ernst wallenborn. i'm not a bug. i'm an undocumented feature. From wallenborn@phys.chem.ethz.ch Thu Feb 22 09:04:23 1996 Received: from bernina.ethz.ch for wallenborn@phys.chem.ethz.ch by www.ccl.net (8.7.1/950822.1) id IAA22803; Thu, 22 Feb 1996 08:31:20 -0500 (EST) Received: from helios (actually helios-chem.ethz.ch) by bernina.ethz.ch with SMTP inbound; Thu, 22 Feb 1996 14:30:51 +0100 Received: from jetson by helios.ethz.ch id AA20142; Thu, 22 Feb 1996 14:30:49 +0100 Sender: wall@phys.chem.ethz.ch Message-Id: <312C7009.291B@phys.chem.ethz.ch> Date: Thu, 22 Feb 1996 14:30:49 +0100 From: Ernst Wallenborn Organization: ETH Zuerich X-Mailer: Mozilla 2.0 (X11; I; SunOS 5.4 sun4m) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: [Q] MOPAC NMECI Problem X-Url: http://www.ccl.net/ccl/welcome.html#3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi there, another problem i have with MOPAC (both 6.0 and 93.00) is: Seemingly the way to do a CIS/D/T calculation without the use of the CIS/D/T keywords (which are only available in MOPAC93) is: am1 GEO-OK 1SCF POLAR & C.I.=(4,2) SINGLET ROOT=1 MICROS=27 NAPHTALENE.DAT CISD C 0.00000 1 0.00000 1 0.00000 1 C 2.80302 1 0.00000 1 0.00000 1 C 2.10703 1 1.23867 1 0.00000 1 C 0.69729 1 1.23804 1 0.00014 1 C 0.69404 1 -1.17964 1 0.00020 1 C 2.10888 1 -1.17944 1 0.00030 1 C 0.00329 1 2.47858 1 -0.00051 1 H -1.09571 1 0.00871 1 0.00027 1 H 0.16306 1 -2.13719 1 0.00017 1 H 2.63994 1 -2.13695 1 0.00039 1 H 3.89787 1 2.46987 1 -0.00138 1 H 3.89877 1 0.00797 1 0.00004 1 C 0.69398 1 3.65960 1 -0.00154 1 H -1.09260 1 2.46977 1 -0.00017 1 H 0.16219 1 4.61658 1 -0.00193 1 C 2.10894 1 3.65856 1 -0.00237 1 H 2.64064 1 4.61573 1 -0.00360 1 C 2.80216 1 2.47849 1 -0.00131 1 MICROS 11001100 01101100 01011100 11000110 11000101 [rest cut off] This works well in both versions (apart from the POLAR) and produces energies identical to MOPAC93 with the CISD keyword. The number of microstates necessary to produce a given state of course grows fast. C.I.(8,4) CISD for a singlet state has 361 microstates, (8,4) CISDT should have 1545 (i wrote a program to generate MICROS and checked its correctness on smaller active space CIs by comparing it with the MOPAC93 MECI output. I feel pretty sure that the program works although there is no guarantee, as usual). And here comes the problem: The maximum number of microstates is given by NMECI in SIZES (NMECI**2 actually). The MOPAC93 documentation indicates that setting NMECI to 39 is sufficient for (8,4) CISDT (section 8.5, page 137), stating that MICROS=1513 in this case (not 1545 as i think). Now 39**2 is 1521, so including 1545 microstates requires at least NMECI=40. I tried this (setting NMECI in SIZES to 40, recompiling, then running the above .dat file with MICROS=1545 and the required microstates) with both MOPAC6 and MOPAC93, and failed. In MOPAC6 the calculation would run for about 30 minutes, calculate the energy corretly, then say 1******************** FINITE-FIELD POLARIZABILITIES ************* THE F-F METHOD IS PERFORMED USING BOTH AN ENERGY AND DIPOLE MOMENT EXPANSION. THESE RESULTS ARE LISTED BELOW AS "E4" AND "DIP", RESPECTIVELY. ITERATION 1 PLS=-0.627E+00 0.116E+02 ENERGY 99.7604317 DELTAE -0.2395683 EIGENVECTORS AND EIGENVALUES ON ITERATION 1 dump the EIGENVECTORS and then crash. Just crash. The funny thing is, it ALWAYS dumps the EIGENVECTORS, even without the VECTORS keyword! Hence PRTVEC is set to .TRUE. during the run. I suspect that the memory allocated for this variable is getting overwritten by some array. I was meditating over the source code for a while but couldn't find the bug (if it is one). Any ideas? Besides: Of course i tried am1 GEO-OK 1SCF C.I.=(8,4) CISDT FOOBAR NAPHTALENE.DAT C 0.00000 1 0.00000 1 0.00000 1 [snip] in MOPAC93. The result was a TOO MANY CONFIGURATIONS REQUESTED crash with NMECI=39 (supporting my claim that the number of microstates is not 1513 but rather >1521) and a crash similar to the one described above when NMECI is bigger than 39. So the problem is there in both MOPAC6 and MOPAC93. Help? -- -ernst wallenborn. i'm not a bug. i'm an undocumented feature. From jsb2@camsci.com Thu Feb 22 13:48:50 1996 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.7.1/950822.1) id NAA26464; Thu, 22 Feb 1996 13:28:08 -0500 (EST) From: Date: Thu, 22 Feb 96 13:28:05 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA02409; Thu, 22 Feb 96 13:28:05 EST Message-Id: <9602221828.AA02409@camsci.com> To: CHEMISTRY@www.ccl.net Subject: Beta testers wanted: CS Chem3D with MOPAC In the next few months we will be starting testing of CS Chem3D 3.5 with MOPAC, for Macintosh (68K and PowerPC) and Windows (3.1, 95, and NT) computers. We will be testing a fully-functioning version of MOPAC 93, the "latest and greatest" version of MOPAC developed by Fujitsu and Dr. Jimmy Stewart with significant improvements and enhancements over the public domain MOPAC 6 and even over MOPAC 7. This is an authorized release that we are producing in collaboration with Fujitsu and Dr. Stewart. In combining MOPAC with Chem3D, we have been able to retain all of the powerful computational features of MOPAC while adding the ease-of-use features of Chem3D's graphical interface. No more having to generate Z-matrixes and input files -- Chem3D handles all of that for you (although you can still run input files directly if you want). There will also be a bunch of enhancements to Chem3D itself. We have a limited number of openings for qualified beta testers for this new product. If you are interested in testing, we'd love to hear from you, but we are particularly interested in people who match any of the following descriptions: 1) Currently use MOPAC and would be able to verify that our results match those produced by other versions (they should!) 2) Have used MOPAC before and are familiar with its non-obvious features (MOPAC power-users) 3) Have wanted to use MOPAC in the past, but have been put off by its interface or unavailability. 4) ...or? Anyone interested in participating in this test should complete an application form available at http://www.camsoft.com/betainfoform.html or by anonymous ftp from ftp.camsoft.com in /pub/support/BETA_README Please read the important additional information at the top of the form, and only submit the application if you agree to the terms listed there. Thanks a lot. We hope to hear from you! Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From nick@cherwell.com Thu Feb 22 06:09 EST 1996 Received: from duct.mail.pipex.net for nick@cherwell.com by www.ccl.net (8.7.1/950822.1) id GAA21237; Thu, 22 Feb 1996 06:09:44 -0500 (EST) Received: from cherwell.com by duct.mail.pipex.net with SMTP (PP); Thu, 22 Feb 1996 11:09:30 +0000 Received: from mersey ([194.128.255.55]) by cherwell.com (4.1/SMI-4.1) id AA26379; Thu, 22 Feb 96 11:10:28 GMT Message-Id: <9602221110.AA26379@cherwell.com> Date: Thu, 22 Feb 1996 11:06:57 +0000 To: chemistry@www.ccl.net From: Nick Lynch Subject: gNMR Cherwell Scientific are pleased to announce that gNMR for Windows is now available. Many thanks to the members of the CCL who beta-tested the Mac and Windows version of gNMR. gNMR is designed for chemists who perform NMR analysis and require immediate results on their desktop computer. Single molecules, or mixtures of molecules containing many different NMR-active nuclei, may be simulated and analysed. Users can also 'cut and paste' chemical structures from most popular drawing packages directly into gNMR for NMR simulation. gNMR converts experimental spectra from many file formats. The wide range of analysis techniques available do not require any programming expertise. For a more detailed description, user comments and the opportunity to download a demo please go to our home page: http://www.cherwell.com/cherwell Or e-mail csp@cherwell.com Or write to: Cherwell Scientific Magdalen Centre Oxford Science Park Oxford OX4 4GA Tel +44 (0)1865 784800 Fax +44 (0)1865 784801 Users in North America are encouraged to contact SoftShell International at: http://www.softshell.com/ e-mail info@softshell.com +1 970-242-7502 If you have a chemistry program which you think should be commercially published please e-mail me with the details. I will be happy to advise you. Nick Lynch --- --- Nick Lynch PhD | e-mail: nick@cherwell.com Commissioning Editor | Phone: +44 (0)1865 784812 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA UK | http://www.cherwell.com/cherwell --- --- From owner-chemistry@ccl.net Wed Feb 21 10:18 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id KAA09749; Wed, 21 Feb 1996 10:18:47 -0500 (EST) Received: from ipsun.ras.ru for alne@ibch.siobc.ras.ru by bedrock.ccl.net (8.7.1/950822.1) id KAA29353; Wed, 21 Feb 1996 10:18:27 -0500 (EST) Received: from siobc.siobc.ras.ru by ipsun.ras.ru with SMTP id AA11863 (5.67a/IDA-1.4.4 for ); Wed, 21 Feb 1996 18:18:46 +0300 Received: from ibch.siobc.ras.ru (ibch [194.85.9.2]) by siobc.siobc.ras.ru (8.6.12/8.6.12) with ESMTP id SAA19536 for ; Wed, 21 Feb 1996 18:19:16 +0300 Received: from localhost by ibch.siobc.ras.ru (8.6.5/) id RAA02481; Wed, 21 Feb 1996 17:30:49 +0300 Message-Id: <199602211430.RAA02481@ibch.siobc.ras.ru> Date: Wed, 21 Feb 1996 18:11:25 From: "Nekrasov Alex" Organization: ibch To: chemistry@ccl.net Subject: research project Dear Collegues: We would like to collaborate with you and submit a joint research proposal to U.S. Civilian Research and Development Foundation (WWW: http://www.internext.com/crdf). We look forward to beginning the dialogue and then to expanding our research and business relations. If you are interested in cooperation in these mutual investigation we will greatly appreciate you kindly reply by FAX or E-mail. Please do not reply to the mailing list because we are not subscribed. Dr. A. Wulfson, Ph.D. Head of the Recombinant Proteins Group FAX: +7 (095) 330-7274 E-mail: wan@ibch.siobc.ras.ru _____________________________________________________________________________ General: our research group of biotechnology of recombinant proteins deals with isolation, purification and production of biologically active human recombinant proteins such as cytokines and insulin. Recently we carried out the development of a technological scheme for the production of human TNF-alpha (wild-type as well as mutants), Il-3 and IFN-gamma. Based upon strains designed at our Institute, we are developing at present the technological operation for production of insulin. Results of our investigation of TNF-alpha will be published in Russian Journal of Bioorganic Chemistry N3, 1996 (English edition is available) "An Effective Method of Purification For Human Recombinant Tumor Necrosis Factor Alpha". R.V. Tikhonov, S.A. Yakimov, V.G. Korobko, A.N. Wulfson Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 117871, Miklukho-Maklaya St. 16/10, Moscow, Russia. During the progress of our research work we have faced some problems connected with preservation of biological activity of rhIFN-gamma. That's only one reason why we have no opportunity to start the clinical trials of our product and make promotion of the medicines based on rhIFN-gamma for clinical applications. To solve this problem we are going to make experimental work to design more stable variants of rhIFN-gamma in the following lines of investigation: 1. COMPUTER DESIGN OF PROTEINS The computer modeling by the molecular dynamics method of protein spatial structure to determine potential mutation regions which allow formation of rhIFN-gamma dimer binding by S-S bonds. 2. GENETIC ENGINEERING a) Preparation of N-terminal deletion mutants lacking 7-10 residues. We suppose that such shortening will increase the stability of protein and facilitate its renaturation without lost of protein activity b). Preparation of mutant analogs of rhIFN-gamma in which the spatial structure would be stabilized by intermolecular S-S bonds. 3. STRUCTURAL ANALYSIS Analysis of the protein dimer spatial structure by X-ray analysis or NMR-spectroscopy. 4. BIOTECHNOLOGY Isolation and purification of the recombinant protein, its renaturation and determination of reagents and buffer solutions in which the protein remains stable during long time periods and can be lyophilized with minimal lost of activity. We hope that a combination of these approaches would give us the possibility to design stable substance of protein rhIFN-gamma for our further work. From polowin@hyper.hyper.com Wed Feb 21 13:11 EST 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id NAA10927; Wed, 21 Feb 1996 13:11:55 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id NAA06809; Wed, 21 Feb 1996 13:23:45 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA18627; Wed, 21 Feb 96 13:22:27 -0500 Date: Wed, 21 Feb 96 13:22:27 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9602211822.AA18627@hyper.hyper.com> To: dsmith@debye.dasgroup.com (Doug Smith), CHEMISTRY@www.ccl.net Subject: Re: CCL:problem running Hyperchem 4.5 > From: dsmith@debye.dasgroup.com (Doug Smith) > Date: Tue, 20 Feb 1996 23:10:07 +0000 > > I have version 4.5 running on my Pentium, along with ChemPlus 1.5. I have > just changed from Windows 3.1 to Windows NT Workstation 3.51. Now Hyperchem > does not find the hardware lock, and looks on the network for a network > license (which doesn't exist). How can I quickly fix this problem? For HyperChem to communicate with the hardware lock under Windows NT, it is necessary to install an NT port driver. That driver is available via our WWW page (http://www.hyper.com ) under Support / FAQs, or from our ftp site (ftp.hyper.com) in the support directory. The file is rainport.exe, and it is a self-extracting archive file that should be executed with the '-d' option to restore the directory structure of the archive: rainport -d It contains README files that describe the installation procedure. The driver is, of course, also available by writing to support@hyper.com . Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@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" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From MAILER-DAEMON@www.ccl.net Wed Feb 21 08:46 EST 1996 Received: from gate.texaco.com for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.1/950822.1) id IAA08538; Wed, 21 Feb 1996 08:46:26 -0500 (EST) Received: by gate.texaco.com id AA00592 (Mail SMTP Gateway 3.0 for chemistry@www.ccl.net); Wed, 21 Feb 1996 07:46:26 -0600 Message-Id: Date: 21 Feb 1996 07:18:07 GMT From: SUBRAPS@texaco.com Subject: Dipole-Dipole Interaction in Dynamics To: chemistry@www.ccl.net ---------------------------------------------------------------------- THIS MAIL MESSAGE IS FROM THE INTERNET AND MAY HAVE BEEN READ, COPIED, OR MODIFIED BY USERS OTHER THAN INTENDED RECIPIENTS. ---------------------------------------------------------------------- Dear List Members, Is there a Molecular Dynamics Package which incorporates dipole-dipole interaction in the electrostatic computation?. I would appreciate any input in this regard. Thanks --Mani-- Dr. P. S. Subramanian Fuels and Lubrication Division Texaco Inc. P. O. Box 509 Beacon, NY 12508 email: SUBRAPS@texaco.com vmail: 914-838-7561 From wieland@btm2d1.mat.uni-bayreuth.de Thu Feb 22 03:17 EST 1996 Received: from btm2d1.mat.uni-bayreuth.de for wieland@btm2d1.mat.uni-bayreuth.de by www.ccl.net (8.7.1/950822.1) id DAA20347; Thu, 22 Feb 1996 03:17:51 -0500 (EST) Received: by btm2d1.mat.uni-bayreuth.de (IBM OS/2 SENDMAIL VERSION 1.3.14/2.12um) id AA0204; Thu, 22 Feb 96 09:17:55 +0100 From: Message-Id: <9602220817.AA0204@btm2d1.mat.uni-bayreuth.de> Date: Thu, 22 Feb 96 09:15:27 +0100 To: estiu@nahuel.biol.unlp.edu.ar, chemistry@www.ccl.net Subject: Re: CCL:J. Computer-aided molecular design ESCOM Science Publishers in collaboration with the Center for Molecular Design offers an experimental electronic version of the Journal of Computer-Aided Molecular Design. Access to full text searchable files will be made available to subscribers of the printed journal. http://wucmd.wustl.edu/jcamd/jcamd.html If you have similar questions, it is a good idea to consult some of the resource collections on the internet, like: http://www.rpi.edu/dept/chem/cheminfo/chemres.html Best regards, Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| "Es irrt der Mensch, Lehrstuhl II f. Mathematik |\ \ | || solang er strebt. Universitaet Bayreuth | \ \ | || ... | \ \ | || Doch nur wer immer strebend 95440 Bayreuth | \ \\ || sich bemueht, denn koennen Germany | \ \\ || wir erhoeren." Tel. +49 (921) 553386 | \ \\ || Goethe Fax +49 (921) 553385 | \-------|| +---------------+ **** Do you know MOLGEN? **** http://btm2xd.mat.uni-bayreuth.de/molgen ****