From chemistry-request@ccl.net Fri Nov 15 08:57:27 1991 Date: Fri, 15 Nov 91 15:44:37 +02 From: "Daniel P. Vercauteren" To: chemistry@ccl.net Status: R Please know and inform your colleagues that any correspondence for Prof. ENRICO CLEMENTI and Dr. GINA CORONGIU should be no longer addresse to KINGSTON (NY) but to: CRS4 P.O. Box 488 I-09100 CAGLIARI C.P. ITALY Phone: 39 70 606 78 46 Fax: 39 70 606 78 48 Acknowledge-To: From chemistry-request@ccl.net Fri Nov 15 11:37:15 1991 Date: Fri, 15 Nov 91 10:22 CST From: GUTTMAN@poly.biochem.wisc.edu Subject: Protein data base e-mail address To: richard@biosym.com, chemistry@ccl.net Status: R I believe the E-mail address for the Brookhaven Protein Data Bank is: PDB@BNLCHM.BITNET THE E-MAIL file server is: fileserv@pdb1.chm.bnl.gov The anonymous ftp account is available from: irisc2.chm.bnl.gov (with username anonymous and your real username for the password) Harry Guttman From chemistry-request@ccl.net Fri Nov 15 14:25:36 1991 Date: Fri, 15 Nov 91 20:07:20 +0100 From: Anders Sundin To: CHEMISTRY@ccl.net Subject: MacMimic version 2.0 Status: R MacMimic is a molecular modeling application for displaying, building and comparing molecular structures. An authentic implementation of the state of the art molecular mechanics program MM2(91) is included. MacMimic runs on Macintosh II and Macintosh Quadra computers and is designed for a 256 color monitor. An FPU and 32-bit Quickdraw is required. MacMimic is System 7 friendly and has extensive Balloon Help. Balloon Help is only available with Macintosh System Software version 7. A demo of MacMimic has been posted to info-mac (SUMEX-AIM.Stanford.EDU) Drop me a letter if you don't have ftp and want a copy of the demo. You may find the demo useful for exploring molecular surfaces as dot surfaces, or for visualizing PDB files (Brookhaven Protein Database). The MacMimic demo is the same as the full version with the following exceptions: The demo does not include MM2(91) and it can only save, copy, and print structures with up to ten atoms. Disclaimer, I am the author of MacMimic. ----------------------------------------------------------- Anders Sundin e-mail: sundinKC@dna.lth.se Organic Chemistry 2 ok2aps@gemini.ldc.lu.se University of Lund ok2aps@seldc52.bitnet P.O. Box 124 phone: +46 46 108214 S-22100 Lund, Sweden fax: +46 46 108209 ----------------------------------------------------------- From chemistry-request@ccl.net Fri Nov 15 20:08:05 1991 Date: Fri, 15 Nov 1991 16:28 EDT From: "DR. LAWRENCE R. SCHMITZ" Subject: Solvent effects and UV transitions To: chemistry@ccl.net Status: R I'm interested in the electronic excited states of carbocations calculated theoretically and experimentally determined UV spectra. I have some theoretical results that I obtained from CISD/6-31G and CISD/6-31G* calculations. These results are for a homologous series of ions containing from four to six carbons. I'm also interest in another series of ions containing 8 to 10 carbons. To study this set of ions, I plan to switch to semi-empirical calculations. I'm looking for advice on choosing an appropriate program/technique for this study. Even more important than finding a program to handle the larger molecules is finding away to include solvation in the calculation or making an after the fact correction. My question is: What program or programs would be best suited for studying the excited states of carbocations of up to 10 carbons, and predicting the UV spectra of these system while including the effect of the solvent? Thanks in advance! I'll summarize for the list. Larry Schmitz CHM001@marshall.wvnet.edu CHM001@marshall.bitnet schmitz@quayle.wvnet.edu