From brodmeier@oc.ethz.ch Mon Nov 8 02:48:22 1993 Received: from bernina.ethz.ch for brodmeier@oc.ethz.ch by www.ccl.net (8.6.1/930601.1506) id CAA19137; Mon, 8 Nov 1993 02:04:51 -0500 X400-Received: by mta bernina.ethz.ch in /PRMD=switch/ADMD=arcom/C=ch/; Relayed; Mon, 8 Nov 1993 08:04:05 +0100 X400-Received: by /PRMD=switch/ADMD=arcom/C=CH/; Relayed; Mon, 8 Nov 1993 08:04:01 +0100 Date: Mon, 8 Nov 1993 08:04:01 +0100 X400-Originator: brodmeier@oc.ethz.ch X400-MTS-Identifier: [/PRMD=switch/ADMD=arcom/C=CH/;931108080401] X400-Content-Type: P2-1984 (2) Content-Identifier: 323 Conversion: Prohibited From: Tilman Brodmeier Message-ID: <323*/S=brodmeier/OU=oc/O=ethz/PRMD=SWITCH/ADMD=ARCOM/C=CH/@MHS> To: CHEMISTRY@ccl.net Subject: quantum mechanic nmr simulation (request) Hi, does anybody know about quantum mechanic nmr simulation software? I've heard something about Ahlrichs and Kutzelnigg, but I don't have any reference. Please e-mail to brodmeier@oc.ethz.ch Thanks a lot, Tilman From fares@host11.lctn.u-nancy.fr Mon Nov 8 03:48:16 1993 Received: from arcturus.ciril.fr for fares@host11.lctn.u-nancy.fr by www.ccl.net (8.6.1/930601.1506) id DAA19654; Mon, 8 Nov 1993 03:45:07 -0500 Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.4/16.2) id AA02650; Mon, 8 Nov 93 09:45:25 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA31464; Mon, 8 Nov 1993 08:45:13 +0100 Date: Mon, 8 Nov 1993 08:45:13 +0100 From: fares@host11.lctn.u-nancy.fr (Mohamed Fares) Message-Id: <9311080745.AA31464@host11.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: Doc on second quantization Dear netters, I would like to know about some books and articles dealing with second quantization in quantum chemistry. Thanx in advance. M. Fares From ilya@lisboa.ks.uiuc.edu Mon Nov 8 04:48:55 1993 Received: from lisboa.ks.uiuc.edu for ilya@lisboa.ks.uiuc.edu by www.ccl.net (8.6.1/930601.1506) id EAA19748; Mon, 8 Nov 1993 04:04:11 -0500 Received: from sofia by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA03104; Mon, 8 Nov 93 03:03:53 -0600 From: Ilya Logunov Message-Id: <9311080903.AA03104@lisboa.ks.uiuc.edu> Received: by sofia.ks.uiuc.edu (NX5.67d/NX3.0X) id AA14078; Mon, 8 Nov 93 03:03:49 -0600 Date: Mon, 8 Nov 93 03:03:49 -0600 Received: by NeXT.Mailer (1.95) Received: by NeXT Mailer (1.95) To: CHEMISTRY@ccl.net Subject: Summary on Quantum Chemistry in Parallel A few days ago I posted a question: I wonder if there exists a parallel code for any of the quantum chemical programs. In general, I am interested in any QM code (either ab Initio or semiempirical) running on any parallel platform. In particular, I intend to run code on a cluster of HP workstations, where PVM and LINDA are available. I vaguely remember somebody mentioning the existence of MOPAC code running under PVM. If it is the case, how can I get this code? I have received many informative replies and useful suggestions. I am very thankful to everybody who answered to my inquiry. Here is the summary of the responds: --------------------------------------------------------------------- From: d3e129@cagle.pnl.gov There are several codes running in parallel none of them are major vendor codes though. Kim Baldridge at the San Diego Supercomptuer Center parallelized MOPAC, see document below. Also you should consider getting GAMESS-UK from Mike Schmidt and Mark Gordon at Iowa State University (mike@si.fi.ameslab.gov). Another option would be the SuperMolecule code from Jan Almlof at the University of Minnesota. Regards, Rick Kendall Senior Research Scientist Molecular Science Software Environmental and Molecular Sciences Laboratory Pacific Northwest Laboratory Richland WA 99352 ---------------------------------------------------------------------- From: burkhart@goodyear.com (Craig W. Burkhart) Mike Schmidt and coworkers have a parallel version of GAMESS available. The journal reference is fairly recent. See: M.W. Schmidt, et al., "General Atomic and Molecular Electronic Structure System", J. Comp. Chem. 14(11), 1347(1993). We have just ported it to our cluster of HP-735's with no real problems. Another plus: GAMESS is being supported by Mike's group as a PUBLIC DOMAIN program. So you will not have to spend megabucks to get a reasonable program. Contact Mike via e-mail (mike@si.fi.ameslab.gov). You will have to sign off on an agreement NOT to distribute the code yourself. Other than that, its free... Craig W. Burkhart, Ph.D Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.4431 Akron Technical Center Fax: 216.796.3947 Akron, OH 44309-3531 --------------------------------------------------------------------- From: David Heisterberg Gamess is available under PVM, just send mail to Dr. Mike Schmidt (mike@si.fi.ameslab.gov). He usually distributes Gamess via email. -- David J. Heisterberg (djh@ccl.net) The Ohio Supercomputer Center Columbus, Ohio ---------------------------------------------------------------------- From: theresa@si.fi.ameslab.gov (Theresa Windus) The U.S. version of GAMESS runs SCF (RHF, UHF, ROHF, and GVB) energies and gradients in parallel. Because the gradients are in parallel, optimizations, saddle point searches, numerical hessians and IRC's (intrinsic reaction coordinate calculations) also work in parallel. There is also a small scale parallel hessian implemented into GAMESS and hopefully, a large scale algorithm will be added in the near future. We also have a working parallel MCSCF that is in a test version that will hopefully be out in the production version in about three months. The code works with a package known as TCGMSG by Robert Harrison (available by anonymous ftp). The code (GAMESS+TCGMSG) will work on most UNIX workstations. It will also work on the Intel parallel machines (Delta, iPSC, and Paragon), CM-5s, nCUBEs (we do not have access to an nCUBE so there may be a little bit of work involved in getting this to work), and the IBM SP1s. For more information and/or to get the code, please contact Mike Schmidt at mike@si.fi.ameslab.gov. There is no charge for the code but you must sign a form stating that you will not distribute the code, etc. Hope this helps! Theresa Windus Department of Chemistry Iowa State University Ames, Iowa 50011 e-mail: theresa@si.fi.ameslab.gov ---------------------------------------------------------------------- From: E.A.Moore@open.ac.uk There is a parallel version of GAMESS (US) but not all routines in the package will run using the parallel version. Contact Mike Schmidt for details. mike@si.fi.ameslab.gov This program is free if you are in an academic institution but you need access to a reasonably large amount of memory and disk space to run it and a large page file quota to compile it. Gaussian 92 has some parallelized routines. info@gaussian.com ------------------------------------------------------------------ From: Mr Andrew D Allen I suggest you cantact Chris Cramer cramer@staff.tc.umn.edu as he has been involved with writing the QM package AMSOL, which is based on AMPAC, and includes SFRC for aqueous systems. This code has been partially paralellised for Crays, by himself and also Cray Inc is said to be working on a fully parallel version of the code. MOPAC is included in AMPAC 2.1 along with MNDO and PM3. ---------------------------------------------------------------------- From: Jussi Eloranta Gaussian 92 runs parallel too but (if I remember correctly) does not support pvm directly. Also pvm may be too slow for process comm...? ---------------------------------------------------------------------- From: Wolfgang Ksoll Take a look at ftp.cnb.compunet.de:pub/compunet/parallel.ps (anon ftp). This is an article with a section about parallized computational chemistry programs. The article is in German, but you will identify the kernel of the news without German knowledge :-) Wolfgang Ksoll woks4000@mailszrz.zrz.tu-berlin.de wks@cn530.CNB.CompuNet.DE decnrwks@ibmmail.com CompuNet Berlin GmbH, Mariendorfer Damm 1-3, D-12099 Berlin, Germany Phone: +49 (030) 707 85 - 123 FAX: - 130 ---------------------------------------------------------------------- From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" I suggest you contact Prof. Stuart Pauley whose group is putting QM codes on the massively parallel machine in Edinburg: mail g.s.pawley@edinburg.ac.uk ---------------------------------------------------------------------- From: Pisanty Baruch Alejandro-FQ Some extraordinarily good work was being done by Staunton and others at Oak Ridge on parallel codes for multiple-scattering calculations for the electronic structure etc. of solids. Yours, Dr. Alejandro Pisanty Facultad de Quimica UNAM (National University of Mexico) ---------------------------------------------------------------------- From OSELLA@ch.unito.it Mon Nov 8 05:51:03 1993 Received: from SILVER.CH.UNITO.IT for OSELLA@ch.unito.it by www.ccl.net (8.6.1/930601.1506) id FAA20417; Mon, 8 Nov 1993 05:27:52 -0500 Date: Mon, 8 Nov 1993 11:33:04 +0100 (WET) From: OSELLA@ch.unito.it (The Mad (Al)Chemists Group) Message-Id: <931108113304.5834@ch.unito.it> Subject: Carbonyl Metal Cluster Molecular Mechanics To: chemistry@ccl.net X-Vmsmail-To: SMTP%"chemistry@ccl.net" Hi, ChemNetters; I am interested to perform Molecular Mechanics (MM) and Geometry Optimizations (GO) of Transition Metal Complexes and, especially, Transition Metal Carbonyl Clusters (TMCC). Since I am at the very beginning, I have done a very semplicistic approach, with no quantitative espected results. I fix the inorganic part and leave the organic moiety free to be minimized (using MMX). But the carbonyl scrambling (i.e. in Fe(CO)3 fragment) is quite common, with an energy activation of, say, about 5-6 Kcal/mol. Such a CO fluxionality is seen by NMR even (in some cases) at -50 C. Does exist any simple program that can perform MM & GO over TMCC? I will summarize any suggestion/reference. Thanks -------------------------------------------------------------------------------- Dr. Carlo Nervi, Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, via P. Giuria 7, 10125 Torino, ITALIA. Phone: (Italy) 11 6707508 Fax : (Italy) 11 6690957 Internet: osella@silver.ch.unito.it -------------------------------------------------------------------------------- From mmconn@esau.mit.edu Mon Nov 8 06:48:21 1993 Received: from esau.mit.edu for mmconn@esau.mit.edu by www.ccl.net (8.6.1/930601.1506) id FAA20563; Mon, 8 Nov 1993 05:57:21 -0500 Received: by esau.mit.edu (920330.SGI/920502.SGI) for chemistry@ccl.net id AA07030; Mon, 8 Nov 93 06:03:24 -0500 Date: Mon, 8 Nov 93 06:03:24 -0500 From: mmconn@esau.mit.edu (morgan conn) Message-Id: <9311081103.AA07030@esau.mit.edu> To: chemistry@ccl.net Subject: polymer modelling Hello netters, A friend is looking for a software package to do modelling of (unnatural) polymers. The word on the street seems to be that Biosym has the best treatment of polymer systems. Does anybody have any suggestions/observations/ experience that they could share on this or any other package in regard to polymer modelling? Send replies to me personally. I will summarize to the net. Thanks in advance. Virtually, mmc ********************************************************* Morgan Conn MIT Chemistry, 18-148, Cambridge, MA 02139; mmconn@esau.mit.edu, 617.253.6438, 617.253.7929 (fax) ********************************************************* From ferenc@rchsg8.chemie.uni-regensburg.de Mon Nov 8 06:51:34 1993 Received: from rrzs1.rz.uni-regensburg.de for ferenc@rchsg8.chemie.uni-regensburg.de by www.ccl.net (8.6.1/930601.1506) id GAA20605; Mon, 8 Nov 1993 06:12:35 -0500 Received: from rchsg8.chemie.uni-regensburg.de by rrzs1.rz.uni-regensburg.de (4.1/URRZ-relay (1.4)) id AA06959; Mon, 8 Nov 93 12:12:08 +0100 Received: by rchsg8.chemie.uni-regensburg.de (920330.SGI/BelWue-1.0SG(subsidiary)) (for CHEMISTRY@ccl.net) id AA10681; Mon, 8 Nov 93 12:12:40 +0100 Date: Mon, 8 Nov 93 12:12:40 +0100 From: ferenc@rchsg8.chemie.uni-regensburg.de (Ferenc Molnar) Message-Id: <9311081112.AA10681@rchsg8.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: constraints im molecular dynamics Dear Netters! I am looking for information on methods to impose constraints on molecules (constant bond-length etc.) in molecular dynamics simulations. Does anybody know about a fast constraints-algorithm in connection with Gear's (predictor-corrector) or Verlet's (velocity verlet) algorithm. Thanks in advance. Ferenc Ferenc Molnar --------------------------------------------------------------------------- Institut fuer Physikalische und Theoretische Chemie - Lehrstuhl Prof. Dick - Tel.: (+49) 941 943-4466 /-4486 Universitaet Regensburg Fax.: (+49) 941 943-4488 Universitaetsstrasse 31 D-93053 Regensburg Deutschland / Germany --------------------------------------------------------------------------- EMail (SMTP): ferenc@rchsg8.chemie.uni-regensburg.de c5071@rchs1.chemie.uni-regensburg.de ferenc@rchnw2.ngate.uni-regensburg.de --------------------------------------------------------------------------- :-) There is more to live than increasing its speed. -- Ghandi ;-) --------------------------------------------------------------------------- From bd4a@zorzal.edu.ar Mon Nov 8 08:54:46 1993 Received: from atina.ar for bd4a@zorzal.edu.ar by www.ccl.net (8.6.1/930601.1506) id IAA21704; Mon, 8 Nov 1993 08:38:51 -0500 Received: from dcfcen.edu.ar by atina.ar with UUCP (5.59/Vxxiii) id AA14881; Mon, 8 Nov 93 10:36:31 ARG Received: from zorzal.edu.ar by ccc.uba.edu.ar with smtp (Smail3.1.28.1 #2) id m0owWeF-000IBHC; Mon, 8 Nov 93 10:28 GMT-2:00 Received: by zorzal.edu.ar (/\==/\ Smail3.1.25.1 #25.3) id ; Mon, 8 Nov 93 09:19 ARG Message-Id: From: bd4a@zorzal.edu.ar (Diego M.Burrieza LU 674/90 ) Subject: Equilibrium and pH Software To: CHEMISTRY@oscsunb.ccl.net Date: Mon, 8 Nov 1993 09:19:32 -0300 (ARG) X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 720 Dear Netters, I am teaching assistant of chemistry in the Introductory Course for the Faculty of Sciences. Since the use of PC's have had a great development during the last time in my country, I would need a program to perform equilibrium and pH calculations in order to apply the machines we have a little more to teaching. The only program we have of this type is one written by a fellow and myself in FORTRAN language, and it's a very basic one. I will kindly appreciate your help with this stuff. I'll summarize to the net, if possible. Thanks for your time and help, Diego Burrieza Faculty of Exact and Natural Sciences University of Buenos Aires Republica Argentina Internet: bd4a@zorzal.edu.ar From JEREMYW@num-alg-grp.co.uk Mon Nov 8 08:59:22 1993 Received: from ben.britain.eu.net for JEREMYW@num-alg-grp.co.uk by www.ccl.net (8.6.1/930601.1506) id IAA21756; Mon, 8 Nov 1993 08:44:11 -0500 Received: from num-alg-grp.co.uk by ben.britain.eu.net via JANET with NIFTP (PP) id ; Mon, 8 Nov 1993 13:43:59 +0000 Message-Id: <6950.9311081343@nags2.nag.co.uk> Received: from vax.nag.co.uk (nagvax) by nags2.nag.co.uk (4.1/UK-2.1) id AA06950; Mon, 8 Nov 93 13:43:08 GMT Date: 8 Nov 93 13:40:00 WET From: JEREMY WALTON Subject: Re: constraints in MD To: CHEMISTRY > Does anybody know about a fast constraints-algorithm in connection > with Gear's (predictor-corrector) or Verlet's (velocity verlet) > algorithm. It's been a while since I looked at this, but something like van Gunsteren's and Berendsen's SHAKE algorithm has been useful in implementing bond constraints. It's available in the GROMOS, the complete MD package. References to other methods (I think) would perhaps be found in M.P. Allen & D.J. Tildesley, "Computer Simulation of Liquids", Oxford University Press, Oxford, 1987. -------------------------------------------------------------------------------- | Jeremy Walton nagjpw@vax.oxford.ac.uk | | The Numerical Algorithms Group Ltd, Oxford, UK jeremyw@nag.co.uk | | Tel: +44 865 511245 | | Fax: +44 865 310139 | -------------------------------------------------------------------------------- From leoh%lemoyne.BITNET@phem3.acs.ohio-state.edu Mon Nov 8 10:52:06 1993 Received: from phem3 for leoh%lemoyne.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.1/930601.1506) id KAA22518; Mon, 8 Nov 1993 10:10:25 -0500 Received: from LEMOYNE.BITNET (MXMAILER@LEMOYNE) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H52HXYUD408XC1XH@phem3.acs.ohio-state.edu>; Mon, 8 Nov 1993 10:10:00 EST Received: by lemoyne (MX V3.3 VAX) id 30983; Mon, 08 Nov 1993 09:44:14 EDT Date: Mon, 08 Nov 1993 09:44:13 -0400 (EDT) From: "Leo, Howard" Subject: AB INITIO vs SEMI-EMP LUMO's To: CHEMISTRY@ccl.net Message-id: <009753A4.484DA8A0.30983@lemoyne> Content-transfer-encoding: 7BIT Dear Netters, I am investigating some chlorinated acroleins using both semi-empirical and ab initio calculations. While the HOMO energies from the two methods agree fairly well (~0.5 eV), I am disturbed by the large differences in the LUMO energies. (AM1 and PM3 give similar results.) LUMO ENERGIES (OPTIMIZED STRUCTURES) AM1 6-31G 6-31G* ---------------------------------------------------------------------- C=C \ -0.139 +2.280 +2.702 C=O ---------------------------------------------------------------------- Cl / C=C -0.466 +1.725 +2.231 \ C=O ---------------------------------------------------------------------- Cl \ C=C -0.873 +1.358 +1.861 / \ Cl C=O ---------------------------------------------------------------------- Cl Cl \ / C=C -0.803 +1.396 +1.948 \ C=O --------------------------------------------------------------------- Can anybody shed some light on this problem? I will summarize the responses. Thanks. Howard Leo LEOH@LEMOYNE From jxh@ibm12.biosym.com Mon Nov 8 12:48:26 1993 Received: from ibm12.biosym.com for jxh@ibm12.biosym.com by www.ccl.net (8.6.1/930601.1506) id MAA23763; Mon, 8 Nov 1993 12:25:32 -0500 Received: by ibm12.biosym.com (AIX 3.2/UCB 5.64/4.03) id AA17544; Mon, 8 Nov 1993 09:25:34 -0800 Date: Mon, 8 Nov 1993 09:25:34 -0800 From: jxh@ibm12.biosym.com (Joerg Hill) Message-Id: <9311081725.AA17544@ibm12.biosym.com> To: CHEMISTRY@ccl.net Subject: NMR programmes available Ab initio programmes for calculating NMR chemical shifts -------------------------------------------------------- Since the e-mail address mentioned in the question does not work, the answer comes this way: As far as I know the following NMR programmes are available: 1. IGLO (Kutzelnigg) as standalone and in cooperation with Turbomole (contact Ulrich Fleischer: ulrich.fleischer@ruba.rz.ruhr-uni-bochum.de) 2. Turbomole (Ahlrichs) Turbomole now includes an own NMR programme, which is distributed by Biosym Technologies, Inc. (TurboNMR, contact Biosym: rcenter@biosym.com) Joerg-R. Hill From youkha@iris75.biosym.com Mon Nov 8 19:48:27 1993 Received: from bioc1.biosym.com for youkha@iris75.biosym.com by www.ccl.net (8.6.1/930601.1506) id TAA26216; Mon, 8 Nov 1993 19:11:13 -0500 Received: from iris75.biosym.com by bioc1.biosym.com (5.64/0.0) id AA19742; Mon, 8 Nov 93 16:10:43 -0800 Received: by iris75.biosym.com (920330.SGI/920502.SGI) for @bioc1.biosym.com:chemistry@ccl.net id AA16206; Mon, 8 Nov 93 16:11:04 -0800 Date: Mon, 8 Nov 93 16:11:04 -0800 From: youkha@biosym.com (Philippe Youkharibache) Message-Id: <9311090011.AA16206@iris75.biosym.com> To: chemistry@ccl.net Subject: quadruple precision Hi netters: A friend of mine is looking for a fortran compiler under unix (he has access to IBM, HP and SGI workstations) supporting quadruple precision (REAL*16). I thought somebody on this net might know, or at least know if at least there is such a compiler available. I don't think this is a FAQ. thanks ************************************************************************** Dr. Philippe Youkharibache e-mail: youkha@biosym.com Biosym Technologies Inc. 9685 Scranton Road tel: (619) 546 5562 San Diego, CA 92121 fax: (619) 458 0136 **************************************************************************