From chemistry-request@www.ccl.net Fri Sep 11 04:44:39 1998 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.222.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA08420 Fri, 11 Sep 1998 04:44:22 -0400 (EDT) From: Robert.Franke@ruhr-uni-bochum.de Received: (qmail 3801 invoked from network); 11 Sep 1998 08:43:53 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.222.1) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 11 Sep 1998 08:43:53 -0000 Received: (qmail 5411 invoked by uid 10796); 11 Sep 1998 08:43:56 -0000 Date: Fri, 11 Sep 1998 10:43:56 +0200 (MSZ) To: ccl Subject: AMBER parameter Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, is there somebody out there who is able to provide me with parameters for describing CA-P CT-P bonds fitting into the AMBER forcefield? Thank's in advance - Robert /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ /\ /\ /\ Robert Franke /\ /\ Fakultaet fuer Chemie /\ /\ Lehrstuhl fuer Theoretische Chemie /\ /\ Ruhr-Universitaet Bochum /\ /\ D-44780 Bochum /\ /\ Phone: 049-234-7006751 or /\ /\ 049-234-7005294 /\ /\ Fax: 049-234-7094109 /\ /\ email: robert.franke@rz.ruhr-uni-bochum.de /\ /\ /\ /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ From chemistry-request@www.ccl.net Fri Sep 11 05:36:45 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA08552 Fri, 11 Sep 1998 05:36:45 -0400 (EDT) Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id FAA27419 for ; Fri, 11 Sep 1998 05:36:27 -0400 (EDT) Received: from elptrs5.rug.ac.be (elptrs5.rug.ac.be [157.193.113.3]) by mserv.rug.ac.be (8.9.0/8.9.0) with SMTP id LAA21476 for ; Fri, 11 Sep 1998 11:36:08 +0200 (MET DST) Received: by elptrs5.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA20680; Fri, 11 Sep 1998 11:31:37 +0200 Date: Fri, 11 Sep 1998 11:31:37 +0200 From: Sandra.Wauters@rug.ac.be (Sandra Wauters) Message-Id: <9809110931.AA20680@elptrs5.rug.ac.be> To: chemistry@ccl.net Subject: Gaussian 94 job Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: 2AfEX+fLnBME20in0ZQJWg== Hi, Is there anyone who knows the solution to the following problem ? I have just started to calculate with the Gaussian 94 package. I am trying to run a Gaussian 94 job. After a while, the program aborts, leaving me with the following sentence : Standard basis: 6-31G(d) (6D, 7F) THE SPECIFIED CHARGE AND MULTIPLICITY ARE IMPOSSIBLE IN THIS MOLECULE. THE SUM OF THE ATOMIC NUMBERS IS113, NATOMS IS 28 ATOMIC NUMBER VECTOR 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 ATOMIC NUMBER VECTOR 1 1 1 1 1 1 1 1 Error termination via Lnk1e in /udd06.2/udd06/sw/g94/l301.exe. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 I have put a charge=0 and a multiplicity=1 into the system, but it doesn't seem to work Can somebody help me with this ? Thanks in advance, Sandra From chemistry-request@www.ccl.net Fri Sep 11 05:55:15 1998 Received: from mailbox.univie.ac.at (mailbox.univie.ac.at [131.130.1.26]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA08583 Fri, 11 Sep 1998 05:55:14 -0400 (EDT) Received: from arara (arara.itc.univie.ac.at [131.130.39.18]) by mailbox.univie.ac.at (8.8.4/8.8.4) with SMTP id LAA48828 for ; Fri, 11 Sep 1998 11:55:14 +0200 Message-ID: <003b01bddd6a$27b9c5c0$12278283@arara.itc.univie.ac.at> From: "Hans Lischka" To: Subject: new COLUMBUS MR-CISD release Date: Fri, 11 Sep 1998 11:54:22 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.1 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is an announcement of the latest release of the COLUMBUS program system. COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules. A variety of methods, including MCSCF, MR-CISD, MR-ACPF and MR-AQCC are available. COLUMBUS can be obtained free of charge. For more information see the web page http://www.itc.univie.ac.at/~hans/Columbus/columbus.html ****************************************************************** Hans Lischka Institute for Theoretical Chemistry and Radiation Chemistry University of Vienna Waehringerstrasse 17 A-1090 Vienna, Austria Phone:+43-1-4277-52757 **New phone and fax number** Fax: +43-1-4277-9527 Email:Hans.Lischka@univie.ac.at WWW: http://www.itc.univie.ac.at/~hans ****************************************************************** From chemistry-request@www.ccl.net Fri Sep 11 06:23:21 1998 Received: from lofre (lofre.uib.es [130.206.33.120]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA08662 Fri, 11 Sep 1998 06:22:44 -0400 (EDT) X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Fri, 11 Sep 1998 12:22:42 UTC+0100 Date: Fri, 11 Sep 1998 12:22:42 UTC+0100 X400-Originator: dqujfm0@PS.UIB.ES X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;980911122242] Content-Identifier: 505 From: Juan Frau To: chemistry@www.ccl.net Message-ID: <505*dqujfm0@PS.UIB.ES> Subject: NMR software MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Content-Type: multipart/mixed; boundary="=_eP9Mb2" --=_eP9Mb2 Content-Type: text/plain; charset=US-ASCII Hi everybody, We are planning to get the conformation of some strcutures using parameters obtained from NOE calculations. We would like to know which kind of software could be useful for this job. Thanks in advance. --=_eP9Mb2 Content-Type: text/plain; charset=US-ASCII ********************************************************************** Dr. Juan Frau Universitat Illes Balears Departament de Quimica Crta Valldemossa, km. 7.5 Palma de Mallorca- 07071 Spain Email: dqujfm0@ps.uib.es FAX: 34 71 17 34 26 ********************************************************************* --=_eP9Mb2-- From chemistry-request@www.ccl.net Sat Sep 12 09:28:34 1998 Received: from cockatoo.phy.bris.ac.uk (cockatoo.phy.bris.ac.uk [137.222.30.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA04907 Sat, 12 Sep 1998 09:28:33 -0400 (EDT) Received: by cockatoo.phy.bris.ac.uk id AA25426; Sat, 12 Sep 1998 14:28:19 -0400 Date: Sat, 12 Sep 1998 14:28:19 -0400 (EDT) From: Guido Germano X-Sender: guido@cockatoo.phy.bris.ac.uk Reply-To: Guido Germano To: Computational Chemistry List Subject: Re: parallel md+mc Message-Id: Organization: Physics Department University of Bristol Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry, but you don't need to start your MD run from an *equilibrated* configuration. You can use MD itself to reach equilibrium. So the question should be: from which configuration start? There are two main possibilities: construct a regular crystal-like arrangement and melt it rising the temperature, or construct a random arrangement at lower density and compress it gradually during the first steps of the run. The first approach is easier and good enough for your case. May I be so cheeky to question the scientific interest of your project? The challenges in MD nowadays are molecular materials with bonded and long range (Coulomb) interactions. There are a number of general-purpose parallel programs around (have a look at http://antas.agraria.uniss.it for a fairly comprehensive list), but none shows completely satisfying speedups. Getting good speedups for LJ fluids is trivial. A better use of T3E time is e.g. proteins: I think that's why there are no papers about O(10^6) LJ particles in the literature, even if they have been technically possible since some years. Of course I am glad to hear your or anybody else's counterarguments on this opinion of mine. Regards Dr. Guido Germano Research Assistant in Theoretical Physics, University of Bristol, England Tel. +44-117-928 9000 ext. 8755, http://www.phy.bris.ac.uk/staff/germano_g.html On Wed, 9 Sep 1998, Matthias Hloucha wrote: > Keywords: massive parallel computing (Cray T3E, MPI), molecular dynamics, > monte carlo, lennard-jones mixture > > Dear colleagues, > > at the Central Institute for Applied Mathematics (ZAM), Juelich, Germany, > we started a project to investigate massive parallel algorithms for > molecular dynamic simulations. We want to simulate very many (O(10^6)) > simple (LJ) particles. > > One important task is to construct an equilibrated start configuration > before starting the md runs. Do you think it is resonable to use Monte > Carlo techniques to equilibrate very many simple particles? Are you aware > of any existing code in this area? > > Thank you very much for your kind consideration, > > Best wishes, > > Matthias From chemistry-request@www.ccl.net Sat Sep 12 09:33:18 1998 Received: from ns.tmsi.co.jp (ns.tmsi.co.jp [210.160.74.114]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA04923 Sat, 12 Sep 1998 09:33:16 -0400 (EDT) Received: from [192.168.10.19] by ns.tmsi.co.jp via SMTP (950413.SGI.8.6.12/930416.SGI) id WAA07826; Sat, 12 Sep 1998 22:37:31 +0900 Message-Id: <199809121337.WAA07826@ns.tmsi.co.jp> X-Sender: goto@192.168.10.10 X-Mailer: Macintosh Eudora Pro Version 2.1.4-Jr2 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Sat, 12 Sep 1998 22:34:10 +0900 From: goto@msi.com (Narushi Goto) Subject: Re: CCL:catalyst question To: chemistry@www.ccl.net Dear Dr. Lee, The address of our technical support is as follows; support@msi.com Regards, Narushi At 0:40 PM 98.9.10, Pil.H.Lee@am.pnu.com wrote: > Hi, > > Does anyone know the address of MSI's program catalyst user group and/or the > program's technical support? > Thanks. > > > Pil H. Lee, Ph.D. > pil.h.lee@am.pnu.com ********************************************************** Narushi A. Goto Pre-sales Support Scientist, Asia Pacific Senior Applications Scientist, Materials Science Chief Scientist, Contract and Collaborative R&D Teijin Molecular Simulations Inc. 2-17-8 Nihonbashi Hamacho Chuo-ku, Tokyo 103-0007 JAPAN Phone: +81-3-3663-8616,8617 Fax: +81-3-3663-8620 e-mail: goto@msi.com URL: http://www.tmsi.co.jp(Japanese), http://www.msi.com(English) **********************************************************