From owner-chemistry@ccl.net Sun Jul 9 04:37:34 1995 Received: from AWIUNI11.EDVZ.UniVie.AC.AT for skhademi@IREARN.bitnet by www.ccl.net (8.6.10/930601.1506) id EAA28459; Sun, 9 Jul 1995 04:31:50 -0400 From: Received: from ROSE.IPM.AC.IR by AWIUNI11.EDVZ.UniVie.AC.AT (IBM VM SMTP V2R2) with TCP; Sun, 09 Jul 95 10:28:39 MEZ Received: by IREARN.BITNET (MX V4.1 VAX) id 67; Sun, 09 Jul 1995 11:18:48 +0330 Date: Sun, 09 Jul 1995 11:18:45 +0330 To: chemistry@ccl.net Message-ID: <00993176.381DA820.67@IREARN.BITNET> Subject: FEP on AMBER4 Hello dear netters, I was wondering if get opinion on method to perform Free Energy Perturbation calculation by AMBER4. I can work with all of the mudoles of this program but can not define the perturbed residue atom type symbols in Parm mudole. Thank you and I look forward to responses. S. Khademi From owner-chemistry@ccl.net Sun Jul 9 15:37:43 1995 Received: from VAX1.DCU.IE for 94970459@vax1.dcu.ie by www.ccl.net (8.6.10/930601.1506) id PAA02635; Sun, 9 Jul 1995 15:32:00 -0400 Received: from vax1.dcu.ie by vax1.dcu.ie (PMDF V4.2-12 #4433) id <01HSOGVE4ZB49PMX50@vax1.dcu.ie>; Sun, 9 Jul 1995 20:32:41 GMT Date: Sun, 09 Jul 1995 20:32:41 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: UK Molecular Modelling Sites To: chemistry@ccl.net Message-id: <01HSOGVE61W29PMX50@vax1.dcu.ie> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT The following is a summary of the replies that I received in answer to my query concerning those UK universities which specialise in Molecular Modelling: My thanks to the following people: Lesley Adams John Upham Neil Hoare Tim Mitchell Prof. James Crabbe Dr.| Karl F. Moschner Erin Duffy Dr Henry Rzepa Akinori Hirashima Paddy Paddy Kane School of Chemical Sciences Dublin City University e.mail: 94970459@vax1.dcu.ie ***************************Reply No. 1****************************** Paddy, I know there is an MSc in "Computer modelling of molecular and bioloigcal processes" at Birkbeck College, University of London. Regards Lesley ------------------------------------------------------ Centre for Molecular Design University of Portsmouth U.K. Tel: (44) 1705 843623 FAX: (44) 1705 842513 e-mail: adamsl@cv.port.ac.uk ***************************Reply No. 2****************************** Try http://www.chem.rdg.ac.uk/g50/mmrg/mmrg.html I hope this helps ! John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham@reading.ac.uk (Internet), scsupham@reading (JANET), WWW URL: http://www.chem.rdg.ac.uk/g50/mmrg/john/john.html Voice: +44 1734 875123 x7451 (day), Fax: +44 1734 311610 TCP/IP talk: talk john@134.225.168.20 ********************************************************************* ***************************Reply No. 3****************************** 21-JUN-1995 09:21:12.38 Dear Paddy, Last week The Times did a rundown of PG courses - this may be of use. Hope this helps, Neil hoaren@cv.port.ac.uk University of Portsmouth U.K. ********************************************************************* ***************************Reply No. 4****************************** From: IN%"Tim_Mitchell-1%notes@sb.com" "Tim Mitchell-1" 21-JUN-1995 09:36:44.22 Paddy -- The University of Surrey (Guildford, Surrey, GU2 5XH) run an BSc course in "Computer-Aided Chemistry" which covers a fair amount of modelling. The contact at Surrey is Dr. David Povey Tim Mitchell SmithKline Beecham, Brockham Park, UK ********************************************************************* ***************************Reply No. 5****************************** From: IN%"M.J.C.Crabbe@reading.ac.uk" "James Crabbe" 21-JUN-1995 10:42:44.78 University of Reading, School of Animal and Microbial Sciences (contact Prof. James Crabbe) University of Reading, Dept. of Chemistry (contact Dr. Mike Drew) Institute of Food Research, University of Reading (contact Dr. Peter Goodenough) ********************************************************************* ***************************Reply No. 6****************************** Several schools which have a strong interest molecular modeling include: Imperial College Oxford U. Cambrideg U. Manchester Glascow U. - they just installed or are installing a Cray T3D Also check with the London and particularly the Daresbury (home of GAMESS-UK) Supercomputing Centers and try identifying researchers and their universities through their publications and participation in meetings over the past 2 years. Good luck! Karl _______________________________________________________________________Comments are those of the author and not Unilever Research U. S. || | Karl F. Moschner, Ph. D. | e-mail: Karl.F.Moschner@urlus.sprint.com | | Unilever Research U. S. | 45 River Road Edgewater, | NJ 07020 | Phone: (201) 943-7100 x2629 | FAX: (201) 943-5653 | \____________________________________________________________________ ********************************************************************* ***************************Reply No. 7****************************** 27-JUN-1995 19:26:42.20 Full-Name: Erin Duffy Hi, Paddy - A contemporary of mine has recently taken a position at Southampton after having completed his D.Phil. with Graham Richards at Oxford and a NATO postdoctoral stint with Bill Jorgensen at Yale. He may be contacted via e-mail: jew1@soton.ac.uk. I guess I forgot to mention his name, which is Jonathan Essex. Anyway, there you have it. Best of luck. - Erin (oh, such fine Irish names!) Erin Duffy e.mail: erin@rani.chem.yale.edu" "Erin Duffy ********************************************************************* ***************************Reply No. 8****************************** Browse around a few Web sites. This will give you a very good idea of what is being done! From most, you can get links to the others! Ours is http://www.ch.ic.ac.uk/ Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 171 594 5774. Fax: +44 171 594 5804. E-mail: rzepa@ic.ac.uk URL: http://www.ch.ic.ac.uk/rzepa.html Sent using Eudora 2.1. ********************************************************************* *********************Reply No.9************************************** The following is a list of the non-USA web sites related to chemistry posted to the CCL by Akinori Hirashima. They may not be all UK sites and many of them may not be related to Molecular Modelling. From: ahirasim@agr.kyushu-u.ac.jp () >I would like to add non-USA sites to USA sites reported in my previous summary: http://www.shef.ac.uk/uni/academic/A-C/chem/chemistry-www-sites.html http://www.uia.ac.be/u/thys/chem.html http://www.ch.cam.ac.uk/ChemSites.html http://www.uia.ac.be/u/thys/chem.html http://hackberry.chem.niu.edu:70/0/webpage.html http://www.chem.vt.edu/Yip/www.html http://boris.qub.ac.uk/edward/index.html http://wwwhost.cc.utexas.edu/world/instruction/index.html http://www.rpi.edu/dept/chem/cheminfo/chemres.html http://www.yahoo.com/Science/Chemistry/ http://www.latrobe.edu.au/chejs/chem.html http://www.ch.ic.ac.uk/GIC/ http://www.oxmol.co.uk http://www.csc.fi/lul/chem/graphics.html http://www.rpi.edu/dept/chem/cheminfo/chemres.html http://galaxy.einet.net/galaxy/Science/Chemistry.html http://www.eecs.wsu.edu/IRL/ANIM/Anim.html#anims http://strange.engr.washington.edu/index.html http://www.geom.umn.edu/ http://csdvx2.ccdc.cam.ac.uk/ http://www.lib.utexas.edu/Libs/Chem/first/mallet.html http://www.polymers.com/phoenix.html http://pctc.chemie.uni-erlangen.de/fakultaet/chemie.html http://www.pc.chemie.th-darmstadt.de/ http://www.chemie.fu-berlin.de/index.html http://tci002.uibk.ac.at:80/noy/ http://www.chem.csiro.au/ http://www.uia.ac.be/u/thys/index.html http://www.netlib.org/index.html http://wucmd.wustl.edu/index.html http://www.jungle.com/ http://CHEDR.IDBSU.EDU/ http://atlas.nlm.nih.gov:5700/Entrez/version2/medline.html http://www.dcl.co.il/conf_clust.html http://www.ccc.uni-erlangen.de/info/OML/about-OML.html http://btm2xd.mat.uni-bayreuth.de/match/ http://www-kun.sci.kun.nl:80/sigma/ http://www.ucg.ie/chem/chemdept.htm http://http1.brunel.ac.uk:8080/depts/chem/ http://wavefun.com/ http://www.i2020.net/edusoft/hint.html http://www.che.chalmers.se/welcome.html http://www.biochem.mpg.de/ http://derioc1.organik.uni-erlangen.de/ccc-welcome.html http://scsg9.unige.ch/eng/toc.html http://rchs1.uni-regensburg.de:80/preprint.html ahirasim@agr.kyushu-u.ac.jp (Akinori Hirashima) *********************************************************************