From peha@chemie.uni-konstanz.de Thu Oct 31 17:17:54 1996 Received: from sg7.chemie.uni-konstanz.de for peha@chemie.uni-konstanz.de by www.ccl.net (8.8.2/950822.1) id QAA17654; Thu, 31 Oct 1996 16:52:03 -0500 (EST) Received: from sgiclu.chemie.uni-konstanz.de (sg17.chemie.uni-konstanz.de [134.34.7.91]) by sg7.chemie.uni-konstanz.de (8.8.2/8.8.0) with SMTP id WAA10446 for <@sg7.chemie.uni-konstanz.de:chemistry@www.ccl.net>; Thu, 31 Oct 1996 22:52:33 +0100 (MET) Received: by sgiclu.chemie.uni-konstanz.de (950911.SGI.8.6.12.PATCH825/940406.SGI) for chemistry@www.ccl.net id WAA10939; Thu, 31 Oct 1996 22:50:58 +0100 From: "Peter Happersberger" Message-Id: <9610312250.ZM10937@sg17.chemie.uni-konstanz.de> Date: Thu, 31 Oct 1996 22:50:55 +0100 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: CCL: Summary of MOPAC question Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, below is a summary of answers I received to my question to MOPAC. Thanks to all! Peter Happersberger ____________________ My questions: So, I'm looking for 1. the source code of MOPAC7 (LINUX), because I want to calculate molecules greater than 60 atoms. 2. other programms (molecular mechanics, semiempirical) with the ability of calculating As-C, As-O ans As-S bonds. _____________________ Answers: FROM: Joel Polowin With HyperChem, you can calculate such structures using the CNDO, INDO, and PM3 semi-empirical methods. The MM+ molecular mechanics method does not have explicit parameters for such bonds, but it can interpolate the necessary parameters with its default-parameter scheme; the actual values of the interpolated parameters can be displayed in a log file. ----------------------------------------------------------------------------- FROM: "lldmpc::mrgate::a1::moralega"@lldmpc.dnet.dupont.com <"lldmpc::mrgate::a1::moralega"@lldmpc.dnet.dupont.com> check the CCL web page: http://www.ccl.net/chemistry.html It has the code for Mopac7. ------------------------------------------------------------------------------ FROM: Dr. Bruno Manunza ad 1) gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac7_sources or ftp to: www.ccl.net and cd to pub/chemistry/software/SOURCES/FORTRAN ad 2) check these pages: http://latina.chem.cinvestav.mx/RLQ/mecanica_molecular.html http://tutor.oc.chemie.th-darmstadt.de/TZ/AKLindner/pimm_e.html ------------------------------------------------------------------------------ FROM: Stephen P. Molnar I attempted to compile MOPAC7 for a larger number of atoms a couple of months ago in Linux. Unfortunately, the memory management method that Jimmy Stewart uses precluded success. In plain terms, it didn't work! If you manage to do it, however, I'd appreciate details. -------------------------------------------------------------------------------