From chemistry-request@ccl.net Tue Apr 9 00:59:07 1991 Date: Tue, 9 Apr 91 00:24:55 EDT From: Shi Yi Yue To: chemistry@ccl.net Subject: Free Energy Calculation by MD Simulation with Periodic Box Status: R Hi, I will be very appreciated if someone can tell me how to use CHARMm (version 21.2) for the free energy calculation by MD simulation under the periodic boundary conditions. Thank you in advance! Shi-Yi Yue Biotechnology Research Institute | Phone: (514) 496-6338 6100 Royalmount Avenue | Fax: (514) 496-6232 Montreal Quebec Canada H4P 2R2 | E-mail: shiyi@bri.nrc.ca From chemistry-request@ccl.net Tue Apr 9 01:46:26 1991 From: kddlab!vega.rc.m-kasei.co.jp!mei@uunet.UU.NET (Murakami Akinori) To: "Jan P. Radomski" Subject: Re: MM2 and NMR Date: Tue, 09 Apr 91 10:47:48 +0900 Status: R >> The second problem is more specific. We are using MOPAC/PM3 (Ver.4) to study >> conformational dependencies of various analogs of proline. While geometry >> optimizations for a neutral (i.e. not dissociated, or zwitterionc) forms >> yielded fairly good results; for ionic forms (esp. zwitterions) we've got >> some strange effects. The same occured at the ab initio level, however, we >> could run our tests only using STO-3G base. I'm looking for a lead on >> using various approaches to modeling ionic forms geometries of amino acids >> and peptides. In many cases, zwitterions can not be described by a Hartree-Fock method. You have to go beyond Hartree-Fock method, such as CI or MCSCF, if you want to treat a zwitterions. Akinori MURAKAMI Mitsubishi Kasei Corporation From chemistry-request@ccl.net Tue Apr 9 18:38:32 1991 Date: Tue, 9 Apr 91 16:58 CST From: C1790%UMSLVAXA.BITNET@CUNYVM.CUNY.EDU Subject: CAMD SYMPOSIUM MAY 17 To: chemistry@ccl.net Status: R WE WISH TO ANNOUNCE A ONE-DAY WORKSHOP ON COMPUTER-AIDED MOLECULAR DESIGN ( CAMD) ON MAY 17, 1991, AT THE DEPT. OF CHEMISTRY OF THE UNIV. OF MISSOURI-ST. LOUIS. IT IS CALLED "THE ST. LOUIS REGION GATHERING ON CAMD AND COMPUTATIONAL CHEMISTRY". THE PROGRAM FEATURES INCLUDE 6 TALKS BY REGIONAL SCIENTISTS ON METHODS AND APPLICATIONS, A LUNCHTIME KEYNOTE TALK BY DR. YVONNE MARTIN OF ABBOTT LABS, A POSTER SESSION/MIXER, WORKSTATION DEMOS, AND MORE. THE EVENT IS SPONSORED IN PART BY TRIPOS ASSOCIATES AND SILICON GRAPHICS COMPUTER SYSTEMS. REGISTRATION IS $20 ($5 FOR STUDENTS) PRIOR TO MAY 1. CONTACT DR. BILL WELSH AT C1790@UMSLVAXA FOR DETAILS. From chemistry-request@ccl.net Tue Apr 9 19:39:44 1991 Date: Tue, 9 Apr 1991 18:04:41 CDT From: PEARLMAN@VAX.PHR.UTEXAS.EDU Subject: Semi-empirical MO calcs. with extended Slater orbital basis sets To: chemistry@ccl.net Status: R Hi -- I would be most grateful for references describing semi-empirical MO methods using extended basis sets. I can't find anything more recent than the 1971 papers describing RCNDO. Thanks in advance. Bob Pearlman University of Texas at Austin pearlman@vax.phr.utexas.edu From chemistry-request@ccl.net Tue Apr 9 22:49:30 1991 Date: Tue, 9 Apr 91 22:24 EST From: "DOUGLAS A. SMITH" Subject: O3 potential surface To: chemistry@ccl.net Status: RO A colleague and I are interested in quantum dynamics, and are trying to find out if an extremely accurate potential surface for ozone has been determined (calculated or measured experimentally). Are there any other triatomics for which high quality potential surfaces are known? Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email FAX0236@UOFT02.UTOLEDO.EDU