From JeanLuc.Verschelde@rug.ac.be Wed May 31 04:06:59 1995 Received: from mserv.rug.ac.be for JeanLuc.Verschelde@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id EAA18076; Wed, 31 May 1995 04:06:56 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA19364 (5.67b/IDA-1.5 for ); Wed, 31 May 1995 10:05:37 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA06646; Wed, 31 May 1995 10:06:30 +0200 Date: Wed, 31 May 1995 10:06:30 +0200 (MET DST) From: Jean-Luc Verschelde To: OHIO SUPER Subject: molecular mechanics Message-Id: Hi all, Where can I find a molecular mechanics/dynamics program using the ECEPP/2 force fielde or other force fields. Jean-Luc =================================================================================== Verschelde Jean-Luc University of Ghent Lab. of Physiological Chemistry K.L. Ledeganckstraat 35 9000 Ghent Belgium. Tel.:09/264 53 06 Fax:09/264 53 37 Email:Jeanluc.Verschelde@rug.ac.be =================================================================================== From mailer-daemon@csv.warwick.ac.uk Wed May 31 07:14:26 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA19538; Wed, 31 May 1995 07:13:26 -0400 Message-Id: <1184.199505311110@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id MAA01184; Wed, 31 May 1995 12:10:16 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA02635; Wed, 31 May 95 11:53:13 +0100 From: Craig Wilson Subject: Re: CCL:MP2/6-311G** in G92 To: sahmed@beavis.chemse.gatech.edu (Savant Ahmed) Date: Wed, 31 May 95 11:53:12 BST Cc: chemistry@ccl.net In-Reply-To: <9505301042.ZM8831@beavis.chemse.gatech.edu>; from "Savant Ahmed" at May 30, 95 10:42 am Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] > > Hi, > > We are running an MP2/6-311G** calculation on a molecule C7H12 on an SGI > Indigo**2 machine using Gaussian92. > We have 190Meg swap space and 500Meg scratch space. Even when we use the Stingy > or the VeryStingy mode we still run out of scratch space. The MaxDisk is set at > 400Meg and we are using the SCF=Direct. > > Any suggestions ? > > Thanks. > > Savant > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: sahmed@beavis.chemse.gatech.edu > -- Original Sender From: Address: sahmed@beavis.chemse.gatech.edu Is the calculation an analytic frequency job? If so, then you don't have enough disk space by a long way. If it is a single-point or gradient calculation then you should have no problems. Have you specified MP2(Direct)? If you have, and it still doesn't work, you could try MP2(FullDirect), to avoid any external storage of integrals. You could also try specifying a bit more main memory, %mem=4000000 if it is available. I hope this helps.. Craig Wilson ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* From M.J.C.Crabbe@reading.ac.uk Thu Jun 1 11:52:21 1995 Received: from sums1.rdg.ac.uk for M.J.C.Crabbe@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id LAA03558; Thu, 1 Jun 1995 11:50:37 -0400 Received: from sksscsc1.rdg.ac.uk by sums1.rdg.ac.uk with SMTP - Local (PP); Thu, 1 Jun 1995 16:50:00 +0100 Received: by sksscsc1.rdg.ac.uk (8.6.12/8.6.12) id QAA09864; Thu, 1 Jun 1995 16:49:55 +0100 Date: Thu, 1 Jun 1995 16:49:54 +0100 (BST) From: James Crabbe To: "J.P. Northrop" cc: chemistry@ccl.net Subject: Re: CCL:Plotting Programs In-Reply-To: Message-ID: DestTopMolecular Modeller (DTMM) available from Oxford University Press, will do this and a lot more. It is avaialable at about $200; contact: Janet Caldwell, Oxford University Press, Oxford, Walton Street, OX2 6AW, tel : 01865 56767. James Crabbe. On Thu, 1 Jun 1995, J.P. Northrop wrote: > I am looking for a programs that will take 3D coordinates and > plot them. The input file is an ASCII text of a series of numbers. Does > anyone know of a good program and where I could find it? > Thanks, > > J.P. > The College of William and Mary > jpnort@mail.wm.edu > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: jpnort@mail.wm.edu > -- Original Sender From: Address: jpnort@mail.wm.edu > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV > > From mailer-daemon@csv.warwick.ac.uk Mon Jun 5 06:43:31 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA02656; Mon, 5 Jun 1995 06:43:24 -0400 Message-Id: <22976.199506051042@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id LAA22976; Mon, 5 Jun 1995 11:42:56 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA01433; Mon, 5 Jun 95 11:57:38 +0100 From: Craig Wilson Subject: Summary: Bell Tunnellin Correction To: chemistry@ccl.net Date: Mon, 5 Jun 95 11:57:38 BST Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] Status: RO Dear Members, Recently, I asked this question on the list. Since a few people have asked me to send them any replies I may have received, here is a summary, along with the original question. -------------------------------------------------------------------------------- Original question: To All, I notice that there has been some discussion of the Bell tunnelling correction on the list recently. Could someone please point me to a reference (preferably a paper) on this subject? Thanks in advance, Craig Wilson -------------------------------------------------------------------------------- Replies were as follows: From: kckyung@munhak.inha.ac.kr (Kim Chan Kyung) Message-Id: <9505311642.AA11918@munhak.inha.ac.kr> Subject: Re: CCL:Bell Tunnelling Correction To: msrge@csv.warwick.ac.uk (Mr C Wilson) Date: Wed, 31 May 1995 16:42:44 +0000 (CUT) Hi, You can find a reference in one of my paper published in the J. Am. Chem. Soc., 112, 4186 (1990). Hope this will help you. Best wishes, Chan -- ================================================================================ Prof. Chan Kyung Kim Assistant Professor (Tel) 82-32-860-7684 Department of Chemistry (Fax) 82-32-867-5604 Inha University (E-mail) kckyung@munhak.inha.ac.kr Inchon, Korea 402-751 ================================================================================ -- ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* From CAVALLO@CHEMNA.DICHI.UNINA.IT Tue Jun 6 11:35:43 1995 Received: from CHEMNA.DICHI.UNINA.IT for CAVALLO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.6.10/930601.1506) id LAA01853; Tue, 6 Jun 1995 11:35:39 -0400 From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V4.3-10 #3559) id <01HRE5Q49YDC00014F@CHEMNA.DICHI.UNINA.IT>; Tue, 06 Jun 1995 17:36:05 +0100 (CET) Date: Tue, 06 Jun 1995 17:36:05 +0100 (CET) Subject: CHARMM Force Field To: chemistry@ccl.net Message-id: <01HRE735F1QQ00014F@CHEMNA.DICHI.UNINA.IT> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Status: RO Dear Surfers, I would like to receive the Non-Bonded Molecular Mechanics params of the Force_Field CHARMM, by Karplus et al, J. Comput. Chem. 1983, 4, 187. In our library we have the J.C.C. since 1985... Could somebody help me ? Thanx Dr. Luigi Cavallo Department Of Chemistry University Of Naples Naples Italy EMail cavallo@chemna.dichi.unina.it From JeanLuc.Verschelde@rug.ac.be Wed Jun 7 03:04:33 1995 Received: from mserv.rug.ac.be for JeanLuc.Verschelde@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id DAA00382; Wed, 7 Jun 1995 03:04:28 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA14723 (5.67b/IDA-1.5 for ); Wed, 7 Jun 1995 09:03:01 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA27123; Wed, 7 Jun 1995 09:03:54 +0200 Date: Wed, 7 Jun 1995 09:03:54 +0200 (MET DST) From: Jean-Luc Verschelde To: OHIO SUPER Subject: GRASP Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: RO Hi all, Can someone tell where I can find GRASP. Thanks, Jean-Luc =================================================================================== Verschelde Jean-Luc University of Ghent Lab. of Physiological Chemistry K.L. Ledeganckstraat 35 9000 Ghent Belgium. Tel.:09/264 53 06 Fax:09/264 53 37 Email:Jeanluc.Verschelde@rug.ac.be ===================================================================================