From chemistry-request@ccl.net Mon May 11 08:37:33 1992 Date: 11 May 92 12:57:11+0100 From: SBPM Marc GINGOLD Subject: MOPAC To: chemistry@ccl.net Status: RO I would by pleased to know if Mg (magnesium) is defined in the last version of MOPAC (6.0 I presume). Thanks in advance. From chemistry-request@ccl.net Mon May 11 13:03:54 1992 Date: Mon, 11 May 92 09:43:15 -0500 From: rbw@sf.msc.EDU Subject: PC Versions of AMPAC or MOPAC To: chemistry@ccl.net Status: R Friends, I think this topic may have been partially covered before, but I would appreciate references to sources for the following: PC versions of: MOPAC 6.0 AMPAC 2.1 (is version 3.0 a legitimate and more current descendant) SGI versions of: (the same) Thanks for your assistance. Richard Walsh Minnesota Supercomputer Center From chemistry-request@ccl.net Mon May 11 16:15:34 1992 Date: Mon, 11 May 92 13:35:09 -0400 From: Shi.Yi.Yue@BRI.NRC.CA (Shi Yi Yue) Subject: Publications about CH2Cl2 CHCl3 solvation energies To: chemistry@ccl.net Status: R Hi, I would appreciate if someone could point out recent publications concerning CH2Cl2, CHCl3 (and other organic solvent models) solvation energies with Amber (or other) force field. Thanks in advance! Phone: (514) 496-6338 Biotechnology Research Institute Fax: (514) 496-6232 6100 Royalmount avenue shiyi@bri.nrc.ca (Shi-Yi Yue) Montreal Quebec, Canada H4P 2R2 From chemistry-request@ccl.net Mon May 11 18:07:56 1992 Date: Mon, 11 May 1992 15:11:01 -0400 (EDT) From: HERMAN@ULNA.BWH.HARVARD.EDU Subject: PC Versions of MOPAC and AMPAC To: chemistry@ccl.net Status: R PC versions of MOPAC and AMPAC are available from QCPE, U. of Indiana. They also have SGI versions. Lee H. From chemistry-request@ccl.net Mon May 11 18:54:35 1992 Date: Mon, 11 May 92 13:19:33 PDT From: burger@violet.berkeley.EDU Subject: Re: PC Versions of AMPAC or MOPAC To: chemistry@ccl.net, rbw@sf.msc.EDU Status: R I have a PC-version of MOPAC 6.0 series. This requires, however, a 386/387 or a 486 processor and 8 MB of RAM. Right now it's set up for 25 heavy atoms. The speed is acceptable - it's about 2 times faster on my 486-33 than it is on a VAX-3600 and about 5 times slower than running on a RS-6000 IBM-550. I don't have a PC-version of AMPAC right now since I received the source only 2 weeks ago. The MOPAC-version is derived from the VAX-version. (Simply re- compile and delete some VMS-specific calls i.e. timing routines). Hope this helps Peter ------------------------------------------ Peter Burger postdoctoral fellow Dept. of Chemistry UC Berkeley From chemistry-request@ccl.net Mon May 11 19:52:09 1992 Date: Mon, 11 May 1992 16:32:41 EDT From: zottola@chemvax.chem.duke.EDU Subject: Morokuma Energy Decomposition To: CHEMISTRY@ccl.net Status: R Hi, Has anyone out there written a routing for Gaussian86 (90 or 92) to run a Morokuma energy decomposition? I know that this is an option on Sybyl, but our tiny VAX wasn't built for intensive computational efforts. I can not seem to write the correct routing for this procedure. Any help in this matter would be greatly appreciated. Replies can be sent either to this network or my "home" address - zottola@chemvax.chem.duke.edu Thanks for any and all help in this matter! Sincerely, Mark zottola Duke University From jkl@ccl.net Mon May 11 23:42:17 1992 To: chemistry@ccl.net Subject: New version of PDB file list Date: Mon, 11 May 92 23:42:12 EDT From: jkl@ccl.net Status: R Thanks to Laura Lynn Walsh, Beckman Institute, University of Illinois at Urbana-Champaign we have a revised and expanded list of coordinate files available from Protein Data Bank. It contains comments and lots of usefull information. As usual, you can get it by ftp or E-mail. It is circa 103 kBytes. For ftp users: %ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_E-mail_address ftp> cd pub/chemistry/pdbdoc ftp> ascii ftp> get pdb_file_list ftp> quit You can also get it by e-mail when you do not have ftp connection. However, since the file is larger than 100kB (many mailers do not like messages larger than 100kB), it was split in two parts. Send a two-line message: send ./pdbdoc/pdb_file_list.p1 from chemistry send ./pdbdoc/pdb_file_list.p2 from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the file will be automatically delivered to your mailbox. Thanks again to Laura Walsh for this extremely useful contribution. Jan jkl@ccl.net P.S. We (i.e., Dave Heisterberg and Jan Labanowski) will be unavailable for a week, so be patient when your requests directed to us are not answered promptly.