From jkl@ccl.net Tue Sep 8 20:24:21 1992 Date: Wed, 9 Sep 1992 00:24:21 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: BibTeX files in Comp.Chem.List Archives Dear BibTeX magicians, Due to recent interest in bibtex formats (and TeX/LaTeX in general) we have the first contribution to Comp.Chem.List archives. If you have other goodies in chemistry related publishing area (e.g., macros, styles, etc.) please share them with us. Contact jkl@ccl.net for details how to put files in the archives for common good. We will appreciate... Cindy Fisher (fisher@scripps.edu) agreed to share the bibtex files: bbrc.bst For Biochem. Biophys. Res. Commun. articles biochem.bst For Biochemistry articles cell.bst For Cell articles jacs.bst For J. Amer. Chem. Soc. articles jbc.bst For J. Biol. Chem. articles jmb.bst For J. Mol. Biol. articles nature.bst For Nature articles pnas.bst For Proc. Natl. Acad. Sci. articles proteins.bst For Proteins: Struct. Func. Gen. articles science.bst For Science articles They are available from our anonymous ftp on www.ccl.net [128.146.36.48] in directory /pub/chemistry/tex/bibtex. These are ASCII files, so do not forget to use ascii command of ftp if you are on the non-UNIX machine. You can also get them via e-mail by sending requests to OSCPOST@ccl.net For example, to retrieve jacs.bst and pnas.bst file send the following message: send ./tex/bibtex/jacs.bst from chemistry send ./tex/bibtex/pnas.bst from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the files will be automatically forwarded to your mailbox. Thank you Cindy for your very needed contribution. Jan Labanowski Ohio SUpercomputer Center jkl@ccl.net From reinert@VAX.MPIZ-KOELN.MPG.dbp.de Wed Sep 9 15:40:09 1992 Date: Wed, 9 Sep 1992 13:40:09 +0200 From: reinert@VAX.MPIZ-KOELN.MPG.dbp.de To: chemistry@ccl.net Subject: MD-Reviews Hello, in addition to the hints already posted (Karplus, van Gunsteren etc.): LYBRAND, T.P. "Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods" Reviews in Computational Chemistry 1, p 295-320, 1990 Yours Peter Reinert MPI fuer Zuechtungsforschung Koeln Reinert@vax.mpiz-koeln.mpg.dbp.de From dufner@ws06.pc.chemie.th-darmstadt.de Wed Sep 9 05:27:00 1992 Date: Wed, 9 Sep 92 10:32:28 CET From: dufner@ws06.pc.chemie.th-darmstadt.de (Hagen Dufner) To: chemistry@ccl.net Subject: G90 help Hello, I have a problem with Gaussian 90. I calculate clusters with surrounding point charges. The program works well, if the coordinates are in cartesian form, but if I take internal coordinates in order to use the adventures of symmetry it doesn't works well. 1) What happens with the point charges if the program shiftes the cluster in the center of charge which means 'Standard Orientation' - they are also shifted or not. 2) Is there any limitation about the charge of the cluster ? I calc. a cluster with the charge of -9 e and I need the nuc. energy of the cluster, but the value is to big for the format implemented in the program. Is there any feature or flag in the program to solve this problem ? thanks for help G.F. +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+ From balbes@osiris.rti.org Wed Sep 9 05:07:19 1992 Date: Wed, 9 Sep 92 09:07:19 -0400 From: balbes@osiris.rti.org (Lisa Balbes) To: chemistry@ccl.net Subject: MD calculations on macromolecules: BOOK This one hasn't been mentioned yet - "Dynamics of Proteins and Nucleic Acids" by J. Andrew McCammon and Stephen C. Harvey, Cambridge University Press, 1987. ISBN 0-521-35621-0. As I recall, it was about $25 - a bit dated, but still a great bargain! lisa % This came directly from a computer and should not be doubted or disbelieved.% /~\ OSIRIS CONSULTANTS \_/ Computational Chemistry Specialists >===< 1371 Tradewinds Dr. Lisa M. Balbes, Ph.D. | Suite 202 balbes@osiris.rti.org | Columbus, Ohio 43204-1544 (614) 279-1829 From case@scripps.edu Wed Sep 9 01:39:54 1992 Date: Wed, 9 Sep 92 08:39:54 PDT From: case@scripps.edu (David Case) To: chemistry@ccl.net Subject: formatting references for chemistry journals Thanks to Cindy Fisher for providing bibtex formats. Does anyone have (rough) equivalents for grefer? ...thanks....dave case From msrag@csv.warwick.ac.uk Wed Sep 9 18:09:41 1992 Date: Wed, 9 Sep 1992 17:09:41 +0100 From: Dr D Buttar To: chemistry@ccl.net Subject: Gaussian90/MP2 Analytic Force Constants? I would like to calculate vibrational frequencies through the calculation of analytic MP2 force constants. Does anyone know if Gaussian90 has this option?. Documentation for Gaussian92 indicates it should have but the Gaussian90 manual does not make it too clear. Thanks, David Buttar. From 221485898@cats.ucis.vill.edu Wed Sep 9 07:40:00 1992 Date: Wed, 9 Sep 1992 12:40 EST From: 221485898@cats.ucis.vill.edu To: chemistry@ccl.net Subject: software for predicting Pwm I need help locating software that can be used to predict micelle water partition coefficients (Pwm). It would also be useful to locate software that could be used to predict solute binding affinity for micelles (Km). The end result would be to predict retention, k', and selectivity in a particular type of chromatographic system. Any help in finding a commercial or academic source would be greatly appreciated. Thanks Kurt Nielsen Villanova University From zheng@violet.berkeley.edu Wed Sep 9 11:21:07 1992 Date: Wed, 9 Sep 92 18:21:07 -0700 From: zheng@violet.berkeley.edu To: chemistry@ccl.net Subject: Molecular Modeling There is an article in Sept. 14 issue of Newsweek about computer in drug design. It's very interesting, but too short. Yajun Zheng From apa@ccadfa.cc.adfa.oz.au Thu Sep 10 21:23:23 1992 Date: Thu, 10 Sep 1992 11:23:23 +1000 From: apa@ccadfa.cc.adfa.oz.au (Alan P Arnold) To: chemistry@ccl.net, jkl@ccl.net Subject: Re: BibTeX files in Comp.Chem.List Archives I think the kekule directory should be /pub/chemistry/tex/bibtex..... ---- Alan Arnold | e-mail: apa@ccadfa.cc.adfa.oz.au Chem. Department,University College | voice : +61 6 268 8080 Australian Defence Force Academy | fax : +61 6 268 8002 CANBERRA ACT 2600 Australia | From jomal@UFRJVMS1.bitnet Thu Sep 10 01:39:00 1992 Date: Wed, 9 Sep 92 22:39+0300 To: "Comp.Chem.List" Subject: MOPAC6 for IBM RS/6000 From: "Joao O.M.A. Lins" Hello Neters. I'm wondering if there is a MOPAC v6 bug-fixed for IBM RS/6000-AIX release by anyone (including EPS) avaiable by anon ftp. Thanks in advance, Joao O.M.A. Lins DFQ/IQ/UFRJ