From ccl@www.ccl.net Thu Oct 10 06:13:50 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id FAA13526; Thu, 10 Oct 1996 05:30:04 -0400 (EDT) Received: from ra.abo.fi for arilahti@ra.abo.fi by bedrock.ccl.net (8.8.0/950822.1) id FAA19320; Thu, 10 Oct 1996 05:30:02 -0400 (EDT) Received: from kirke.abo.fi (arilahti@kirke.abo.fi [130.232.80.238]) by ra.abo.fi (8.7.3/8.7.3) with ESMTP id MAA28003 for ; Thu, 10 Oct 1996 12:30:00 +0300 (EET DST) From: Ari Lahti IFK Received: (arilahti@localhost) by kirke.abo.fi (8.6.10/8.6.9) id MAA29330 for chemistry@ccl.net; Thu, 10 Oct 1996 12:29:58 +0300 Message-Id: <199610100929.MAA29330@kirke.abo.fi> Subject: Temperature problem with CHARMm restart To: chemistry@ccl.net Date: Thu, 10 Oct 1996 12:29:56 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I'm trying to run a MD simulation on a small bio-organic molecule using CHARMm, version 23.1. I have a problem in keeping constant the temperature after a restart of the run. The temperature I want to use is 310 K, and my heating and equilibration phases have durations of 500 and 10 000 cycles (1 fs/cycle), respectively. At the end of the equilibration I have a temperature of 312 degrees. After that, everything works fine during the actual simulation run, unless I instead of a continuous run stop and restart the run again after the equilibration. The restarted run starts at 312 degrees but immediately thereafter the temperature goes down to 292 degrees. The temperature keeps at this low level all the way thereafter. I don't see what makes the temperature go down in the restarted run since I'm using the same parameters in both running methods. The right starting temperature at the beginning of the restarted run should guarantee that I'm using the right .RST file. Can anybody explain to me what the reason for this kind of behaviour might be? regards --ari ----------------------------------------------------------------------------- * Ari Lahti, M.D., M.Sc. tel.: +358-2-2654951 * * Dept. of Phys. Chem. fax: +358-2-2654706 * * Abo Akademi University e-mail: arilahti@abo.fi * * Porthansg. 3-5 * * FIN - 20500 Abo * * Finland * ----------------------------------------------------------------------------- From SZILAGYI@ps1515.chemie.uni-marburg.de Thu Oct 10 11:13:56 1996 Received: from Mailer.Uni-Marburg.DE for SZILAGYI@ps1515.chemie.uni-marburg.de by www.ccl.net (8.8.0/950822.1) id KAA14678; Thu, 10 Oct 1996 10:59:39 -0400 (EDT) Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA70204; Thu, 10 Oct 1996 16:59:27 +0200 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 10 Oct 96 17:01:33 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 10 Oct 96 17:01:16 GMT+2 From: "Robert K. Szilagyi" To: chemistry@www.ccl.net Date: Thu, 10 Oct 1996 17:01:09 MDT Subject: G94 Makefile for Irix 4.0.5 Reply-To: szilagyi@mm2.vein.hu Cc: szilagyi@mm2.vein.hu Priority: normal X-Mailer: Pegasus Mail for Windows (v2.01) Message-Id: <2BD8E8F7B50@ps1515.chemie.uni-marburg.de> Dear Members, I am looking for a contact with people, who has any practice (and success ;-) on compilation of the G94 (Rev.C) on a Indigo R3000 IRIX4.0.5 platform. What I can do not understand at all, that the compilation stops without any error message and I do not know really what is the problem. I have tried the Gaussian Inc., but unfortunately, they do not support this platform any longer. Please respond me directly and If there will be something remarkable I will summarize for the net! Thanks in advance, Rob From U415601@vm1.ulg.ac.be Thu Oct 10 13:13:57 1996 Received: from vm1.ulg.ac.be for U415601@vm1.ulg.ac.be by www.ccl.net (8.8.0/950822.1) id MAA15563; Thu, 10 Oct 1996 12:46:21 -0400 (EDT) Message-Id: <199610101646.MAA15563@www.ccl.net> Received: from BLIULG11 by vm1.ulg.ac.be (IBM VM SMTP V2R2) with BSMTP id 7192; Thu, 10 Oct 96 18:45:08 +0200 Received: from vm1.ulg.ac.be (U415601) by BLIULG11 (Mailer R2.10 ptf000) with BSMTP id 0752; Thu, 10 Oct 96 18:45:08 +0200 Date: Thu, 10 Oct 96 18:44:40 +0200 From: Georges Dive Subject: subscribe To: CCL subscribe From ccl@www.ccl.net Thu Oct 10 13:14:01 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id NAA15771; Thu, 10 Oct 1996 13:12:53 -0400 (EDT) Received: from cliff.acs.oakland.edu for bbesler@ouchem.chem.oakland.edu by bedrock.ccl.net (8.8.0/950822.1) id NAA25902; Thu, 10 Oct 1996 13:12:47 -0400 (EDT) Received: from ouchem.chem.oakland.edu (ouchem.chem.oakland.edu [141.210.108.5]) by cliff.acs.oakland.edu (8.7.6/8.7.3) with SMTP id NAA28123 for ; Thu, 10 Oct 1996 13:14:32 -0400 (EDT) Received: by ouchem.chem.oakland.edu; id AA16317; Thu, 10 Oct 1996 13:13:39 -0400 From: "Brent H. Besler" Message-Id: <9610101713.AA16317@ouchem.chem.oakland.edu> Subject: Mysterious Problem with G94 on SGI/R10000K To: chemistry@ccl.net Date: Thu, 10 Oct 1996 13:13:39 -0500 (EDT) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I just installed G94 rev d4 on our SGI R10K. I am trying to run an unrestricted MP2 optimization. The calculation is mysteriously core dumping in l906 before it prints the MP2 energy. It gives no error messages. Has anyone seen this before? I have a new system from a week ago, because of the defective R10000 chip problem. From gadre@unipune.ernet.in Thu Oct 10 19:13:57 1996 Received: from sangam.ncst.ernet.in for gadre@unipune.ernet.in by www.ccl.net (8.8.0/950822.1) id SAA20682; Thu, 10 Oct 1996 18:27:48 -0400 (EDT) Received: from mail-relay-PUNE (mail-relay-pune.ernet.in [202.41.82.46]) by sangam.ncst.ernet.in (8.7.5) with SMTP id XAA13188 for ; Thu, 10 Oct 1996 23:52:45 +0530 (GMT+05:30) Received: from unipune.ernet.in by mail-relay-PUNE (5.65v3.2/SMI-4.1) id AA06995; Thu, 10 Oct 1996 18:42:36 +0500 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA01028; Thu, 10 Oct 1996 18:24:59 +0500 Date: Thu, 10 Oct 1996 18:24:59 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9610102324.AA01028@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: XII ICCCRE Announcement Cc: gadre@unipune.ernet.in ICCCRE XII First Announcement (MARK YOUR CALENDARS) ******** JANUARY 1998 *********** The Twelfth International Conference on Computers in Chemical Research and Education (ICCCRE XII) will be held at the University of Poona in Pune, India, in the week of 5-10 January 1998. Pune is one of the premier centers of learning in India, located about 100 miles south of Mumbai (Bombay). The purpose of the ICCCRE to present a sweeping and state-of-the-art description and critical examination of the applications of computers in chemistry presented by outstanding experts drawn from all over the world. The program will be organized such that all interested parties can experience a broad range of topics. There will be ample opportunities for small group and one-on-one discussions. In particular, it is our endeavour that the program will especially cater to the needs of junior faculty, researchers, and students who are just statring out in the field. In addition, those based in other disciplines, whose work overlaps with computers applied in chemistry, will be exposed to authoritative treatments of computers in chemistry and related disciplines. Tentatively, the technical program will focus on the following topics : (1) Computers in Chemical Education (2) Electronic Journals, Publishing and Conferencing (3) Artificial Intelligence, Chemometrics, Neural Networks and their Chemical Application. (4) Molecular Modeling, Quantitative Structure-Activity Relationship(QSAR). (5) Semi-Empirical and ab initio Quantum Chemistry, Density Functional Methods. (6) New Algorithms and Techniques in Computational Chemistry Under consideration is the possibility of pre-conference sharing of invited/contributed papers via electronic conferencing (a new feature of the ICCCRE). Given the rich and varied history and cultural attractions of India, the organizers hope to arrange pre-and/or post-conference excursions of varying duration. Programmatic suggestions and nominations for speakers are encouraged and are indeed very welcome. Please send your comments and/or let us know whether you would like to have your name and address added to the distribution list for further information via nay of the following channels : (1) Official Mailing Address : ICCCRE XII c/o Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune - 411 007. INDIA e-mail : gadre@unipune.ernet.in phone : 91-212-351728 (2) World Wide Web Site (with form facility) http :// stu.Beloit. edu/chemistry/ICCCRE (3) Facilitators working with Professor S.R. Gadre : Professor Peter Lykos Professor Rama Viswanathan Illinois Inst. of Tech Beloit College Chicago, IL 60616. U.S.A. Beloit, WI 53511. U.S.A. 1-312-567 3430 1-608-363-2273 lykos@charlie.cns.iit.edu ramav@beloit.edu PLEASE HELP US TO PUBLICIZE ICCCRE XII BY FORWARDING AND/OR POSTING THIS ANNOUNCEMENT ON BULLETIN BOARDS, L-SERVS, WWW SITES. NEWSLETTERS, SOCIETY PUBLICATIONS AND CALENDARS AND YOUR OWN DISTRIBUTION LISTS. THANK YOU FOR YOUR INTEREST, HELP, AND COOPERATION. Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune, INDIA.