From KIRBYR@biochem-pharma.com Thu Jul 25 09:16:24 1996 Received: from internet.biochem-pharma.com for KIRBYR@biochem-pharma.com by www.ccl.net (8.7.5/950822.1) id IAA02756; Thu, 25 Jul 1996 08:41:30 -0400 (EDT) Received: from post.biochem-pharma.com (post.biochem-pharma.com [192.168.169.250]) by internet with SMTP (DuhMail/2.0) id IAA06879; Thu, 25 Jul 1996 08:34:13 -0400 Received: by post.biochem-pharma.com with Microsoft Mail id <31F795EE@post.biochem-pharma.com>; Thu, 25 Jul 96 08:42:38 PDT From: "Kirby, Robert" To: "'chemistry@www.ccl.net'" Subject: Free Energy Pert Scripts in CHARMM Date: Thu, 25 Jul 96 08:41:00 PDT Message-ID: <31F795EE@post.biochem-pharma.com> Return-Receipt-To: Encoding: 17 TEXT X-Mailer: Microsoft Mail V3.0 CCL, I am looking for example scripts which do Free Energy Perturbation Calculations using CHARMM. I have a couple of short ones from MSI but they do not cover the real situation of a molecule inside a protein generated in QUANTA and submitted to a CHARMM FEP calculation by a CHARMM script. If anyone has one of these lying around could I get a copy of it at your convenience. Thank-you Robert A. Kirby BioChem Therapeutiques Inc. 275 Armand-Frappier Blvd. Laval, Quebec, H7V 4A7 #514-978-7914 fax 514-978-7777 kirbyr@biochem-pharma.com From owner-chemistry@ccl.net Thu Jul 25 17:16:24 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id QAA05294; Thu, 25 Jul 1996 16:28:38 -0400 (EDT) Received: from gig.usda.gov for srheller@origin.gig.usda.gov by bedrock.ccl.net (8.7.5/950822.1) id QAA18926; Thu, 25 Jul 1996 16:28:36 -0400 (EDT) Received: by gig.usda.gov (5.x/SMI-SVR4) id AA23371; Thu, 25 Jul 1996 16:09:01 -0400 Date: Thu, 25 Jul 1996 16:09:00 -0400 (EDT) From: "Stephen R. Heller" To: jcicshelp , chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu Subject: Software for Review Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 25 July, 1996 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have three (3) new software/database products. I am looking for people who are willing to review these software products. In return for the review which is published in JCICS you get to keep the software or database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. I have tried this approach for about the past six years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 27 July 1996 (Saturday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@GIG.USDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The packages I now have are: 1. Accord for Microsoft Excel (PC Edition), version 2.0 from Synopsys in Leeds, UK. Allows one to manage and analyze chemical data within the Excel spreadsheet program. Works with Excel version 5.0. Requires Excel. 2. Gower Chemical Reference Series of five databases consisting of five CD-ROM's from Ashgate Publishing. The company has requested that just ONE person review all six products to give a comprehensive review of all of the data available in these reference series. The six are: a. Cosmetics & Personal Care b. Food Additives c. Plastic & Rubber Additives d. Pharmaceutical Additives e. Industrial Surfactants f. Gardner's Chemical Synonyms & Tradenames 3. Cognos, version 1.3 for the Macintosh. Cognos is a reaction retrieval system from InfoChem in Munich, Germany. The system comes on a CD-ROM. Steve Heller, USDA, ARS, Plant Genome Project Bldg. 005, Room 337 Beltsville, MD 20705-2350 USA Phone: 301-504-6055 FAX: 301-504-6231 E-mail: srheller@gig.usda.gov WWW: www.hellers.com/~steve