From chemistry-request@ccl.net Tue Jan 14 01:09:47 1992 Date: Tue, 14 Jan 92 13:54:08 SST From: SCIP1015%NUSVM.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Subject: GORDON RESEARCH AND OTHER CONFERENCES To: CHEMISTRY@ccl.net Status: RO Hi Folks! Can anybody tell me which Gordon Research and other conferences will be held in the USA in June 1992? Thanks. Lam Yulin Department of Chemistry National University of Singapore From chemistry-request@ccl.net Tue Jan 14 11:45:22 1992 Date: Tue, 14 Jan 92 11:22:53 EST From: ken@ichem.nci.nih.gov (Kenneth Ray Korzekwa) To: chemistry@ccl.net Subject: request for file conversion programs Status: RO Does anyone know of or have a program for converting Mopac/Ampac or Gaussian archive files to other input formats, i.e. PDB? In particular, we are trying to input files into Biosym's InsightII. -thanks Ken Korzekwa NCI/NIH Bldg 37 Rm 3E24 Bethesda, MD 20892 ken@ichem.nci.nih.gov From chemistry-request@ccl.net Tue Jan 14 16:17:42 1992 Date: Tue, 14 Jan 92 18:54:24 BRA From: "Joao O.M.A. Lins" Subject: Address To: "Comp.Chem.List" Status: RO Hi folks. Does anybody knows the Dr. Dieter Cramer's address? I need to contact him to request a reference. Thanks in advance. Joao O.M.A. Lins Depto. Fisico-Quimica Instituto de Quimica - UFRJ BRASIL From balbes@osiris.rti.org Tue Jan 14 16:46:32 1992 Date: Tue, 14 Jan 92 16:19:14 EST From: balbes@osiris.rti.org (Lisa Balbes) To: chemistry@ccl.net, sybyl@quant.chem.rpi.edu Subject: Rational Drug Design (again) Status: R Yes, I am compiling an updated version of my Rational Drug Design Summary, in response to all the comments received about the first version. Anyone who was upset that I left out their favorite method/author/paper here's your chance to tell me. (Assuming there is someone out there who was upset and hasn't flamed me already!) Even if you didn't see the first version, feel free to make suggestions on things you think should be included. Please email comments to: balbes@osiris.rti.org I hope to make this version available via anon ftp - my mailer is still tired from the last round! Lisa %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% standard disclaimer %%%% Lisa M. Balbes, Ph.D. phone: 919-541-6563 Research Triangle Institute, PO Box 12194 vmail: 919-541-6767, xt 6563 Research Triangle Park, NC 27709-2194 email: balbes@osiris.rti.org - This came directly from a computer and should not be doubted or disbelieved.- From chemistry-request@ccl.net Tue Jan 14 17:28:44 1992 From: Dongchul Lim Subject: Re: request for file conversion programs To: chemistry@ccl.net (Computational Chemistry) Date: Tue, 14 Jan 92 17:11:30 EST Status: R Kenneth Ray Korzekwa writes: > > Does anyone know of or have a program for converting Mopac/Ampac > or Gaussian archive files to other input formats, i.e. PDB? > In particular, we are trying to input files into Biosym's InsightII. > Gaussian 90 or later version comes with a utility called "newzmat", which converts between a variety of geometry specification formats. Accroding to Gaussian 90 manual, input or output format may be biograf internal format brookhaven data format Gaussian 90 Z-matrix QUIPU MacroModel Model/MM2 MOPAC etc. -dongchul lim lim@rani.chem.yale.edu From chemistry-request@ccl.net Tue Jan 14 19:20:11 1992 Date: Tue, 14 Jan 92 15:43:09 PST From: d3e102@dubuque.pnl.gov Subject: Information on Profit To: chemistry@ccl.net Status: R I am looking for any available information on a "pseudopublic domain" modelling package called Profit (or perhaps Prophet) from BBN Technologies. This soft- ware reportedly runs on Unix workstations and Apple's Macintosh. Thank you in advance. David Feller Molecular Science Research Center e-mail: d3e102@pnlg.pnl.gov From chemistry-request@ccl.net Tue Jan 14 20:14:51 1992 Date: Tue, 14 Jan 1992 19:05 CST From: Andy Holder Subject: Conversion To: CHEMISTRY@ccl.net Status: R Toot, toot, I'm blowing my own horn. File conversion is a pet interest of mine. (Notice I said "interest", not "project." I've actually done enough of it not to consider it a project.) This doesn't fit the questioner's exact requirements, but James Ruiz and I wrote a really cool AMPAC (MOPAC for you primitive sorts) to GAUSSIAN and vi versa conversion program. It also computes the frequency of an isotopic substitution from GAUSSIAN force con- stants. (Useful for kinetic isotope effect studies.) The pro- gram is called AMPGAUSS and is available from QCPE. I'd also be happy to share directly. End of commercial. Why is this program so important/useful as to waste your time? Semiempirical methods should SUPPORT ab initio studies, not compete with th. . I think that all investigations should start with a reliable semiempirical method and tproceed to ab initio attacks. Enough preaching. (I case yo're wondering, I got my case of semiempiricism honestly,) from Dewar himself. AMPGAUSS will also allow those of you using DRAW to unpack bink files into AMPAC dat file format and view the results of a GAUSSIAN calculation using DRAW. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Tue Jan 14 23:29:47 1992 From: Dongchul Lim Subject: PROPHET information To: chemistry@ccl.net (Computational Chemistry) Date: Tue, 14 Jan 92 23:14:14 EST Status: R Here's information on the package PROPHET. Package: PROPHET Platform: Workstation Address: BBN Sytems and Technologies Corporation 10 Moulton Street Cambridge, MA 02238 Phone: 617-873-3353 Description: Molecular mechanics and display, statistical and mathematical modeling, database retrieval. -Dongchul Lim Department of Chemistry, Yale Univ. lim@rani.chem.yale.edu From chemistry-request@ccl.net Tue Jan 14 23:49:46 1992 Date: Tue, 14 Jan 92 23:29:17 EST From: Wayne Rindone To: d3e102@dubuque.pnl.gov Subject: Re: Information on Profit Status: R > I am looking for any available information on a "pseudopublic domain" modelling > package called Profit (or perhaps Prophet) from BBN Technologies. This soft- > ware reportedly runs on Unix workstations and Apple's Macintosh. Thank you > in advance. > David Feller > Molecular Science Research Center > e-mail: d3e102@pnlg.pnl.gov David, Happy to help out. Prophet is an NIH-sponsored Unix workstation software package for life science computing. It includes tools for data management, statistical analysis, graphical display, simulation and modeling, molecular structure manipulation, sequence analysis, and structure and sequence database access. Prophet runs on Sun-3 and Sun-4 workstations, including SPARCstations, as well as on VAXes running Ultrix and RISC DECstations. It is also available for a Macintosh IIfx running A/UX. Users can sketch in molecular structures, compute standard and energy minimized structures, manipulate cystallographic structures, display and analyze structures in a variety of presentations, compare structures with one another, and incorporate multiple structures into a single coordinate reference frame. Integrated use of all of these tools is provided by either a graphical dialog interface or a traditional command interface. Access to Prophet's statistical and data manipulation capabilities is also available through a simple menu interface. Prophet is an extensible system that includes a high-level programming language that can be used by scientists to provide additional customized capabilities. Prophet is used by biochemists, pharmacologists, clinical investigators, microbiologists, medical researchers, molecular biologists, biostatisticians, and scientists in many other biomedical disciplines. Prophet is not a commercial software package, but your site must purchase a software license to use it. A Prophet site license costs $510. We would be happy to mail an information package about Prophet to you if you provide us with your mailing address. You can email your address and any followup questions to prophet-info@bbn.com. We look forward to hearing from you. Wayne Rindone, BBN for prophet-info@bbn.com