From chemistry-request@ccl.net Tue Jul 21 00:00:11 1992 Date: 20 Jul 1992 22:06:59 -0400 (EDT) From: DSOUTH@uoft02.utoledo.edu Subject: Re: mopac.man summary To: chemistry@ccl.net Status: R >I received no word about the mopac manual in postscript form!! >This is a bit disheartening, but there are a couple of alternatives. >Leonore Findsend and the University of Toledo kindly made available a >WriteNow file for the Mac and a reformatted plain text file. Both are >in binhex'ed self-extracting archives in the mopac directory on >ftp.utoledo.edu. If there is a REAL desire to create a PostScript version of the .man, it is trivial to create one from the WriteNow version (just check the PostScript File box in the print dialog under system 7.0, or for those still in the Mac dark ages, hold down command-F after clicking print). /* Dale Southard Jr. Sr. Rigger */ /* University of Toledo AFF/I SL/I */ /* dsouth@uoft02.utoledo.edu D-11216 */ /* Department of Chemistry -- "Just another skydiving grad student." */ From chemistry-request@ccl.net Tue Jul 21 03:35:23 1992 Date: Tue, 21 Jul 1992 02:10:17 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: G90 forces and displacements curiosity Status: R Forwading to the list. PLEASE answer to FRENKING@DMRHRZ11.bitnet or to CHEMISTRY@ccl.net. Jan Labanowski jkl@ccl.net ---------- Begin Forwarded Message ---------- =From FRENKING@DMRHRZ11.bitnet Tue Jul 21 01:55:06 1992 =Date: Tue, 21 Jul 92 07:55:18 CET =To: chemistry-request@ccl.net =From: FRENKING%DMRHRZ11.BITNET@vm.gmd.de Dear fellow netters, I experienced a curious result when I optimized the geometry of a medium sized molecule (16 atoms) using the Gaussian 90 standard optimizer. After about 40 steps, the values for the first derivatives, i.e. the maximum and rms forces, were still one order of magnitude above the threshold. However, the maximum displacement and, therefore, the rms displacment had perfect values of 0.0000 !! Because of the latter, the change in the geometry was zero, and the geometry of the next step was identical to the previous one. That means, the optimization was continously calculating the same geometry! Did anyone ever experience something similar? I am now more than 15 years in this business and never found such a peculiar result. I wonder if it has something to do with the RFO default option, which was recently questioned by someone. Perhaps Mike Frisch can say something about it. Gernot Frenking frenking@dmrhrz11.bitnet ----------- End Forwarded Message ----------- --- Administrivia: The rest of this message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: kekule@ccl.net --- From chemistry-request@ccl.net Tue Jul 21 10:44:29 1992 Date: Tue, 21 Jul 1992 12:57 GMT From: XRASIMMIE%bodkin.ucg.ie@OHSTVMA.ACS.OHIO-STATE.EDU Subject: MOPAC manual LaTeX vs Postscript To: chemistry@ccl.net Status: R I don't know about a Postscript version of the MOPAC manual but I have typeset a LaTeX version (for my own use) which is way better including an enhanced index into about 80 double-sided pages. I'm sure that James Stewart (jstewart@fai.fai.com) would make it available on request. ------------------------------------------------- Dr. John M. Simmie Chemistry Department Roinn na Ceimice University College Col=iste na hOllscoile Galway Gaillimh Ireland Eire Fax: (+353)-91-25700 Fn:(+353)-91-24411x2451 ------------------------------------------------- --- Administrivia: The rest of this message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: kekule@ccl.net --- From chemistry-request@ccl.net Tue Jul 21 15:02:19 1992 Date: Tue, 21 Jul 92 09:50:30 PDT From: Maureen Scharberg Subject: PD Molecular Mechanics Program To: chemistry@ccl.net Status: R Does anyone know of a public domain molecular mechanics program? If you do, please respond to me at my e-mail address: scharbrg@sjsuvm1.bitnet. Thank you, in advance, Maureen Scharberg Department of Chemistry San Jose State --- Administrivia: The rest of this message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: kekule@ccl.net --- >From mariusz@qc.chem.ualberta.ca Tue Jul 21 13:13:11 1992 Date: Tue, 21 Jul 92 11:10:45 MDT From: mariusz@qc.chem.ualberta.ca (Mariusz Klobukowski) Message-Id: <9207211710.AA05100@qc.chem.ualberta.ca> To: jkl@ccl.net Subject: Monte Carlo of solvation shell Status: R ------------------------------------------------------------------------- Have there been any recent attempts to do Monte Carlo simulations of the first aqueous solvation shell of proteins, peptides, or organic molecules by using two potential barriers: The inner surface (simulating the molecule) would have an infinite potential barrier, while the outer shell (limits of the first solvation shell) would have an intermediate but finite potential barrier. This concept would be extended to second, third, etc. shells. Are there any suggestions on how to approach the problem? Bob Parker Dept of Biochem, Univ of Alberta (403) 492-7618 ------------------------------------------------------------------------------