From chemistry-request@ccl.net Wed Feb 5 11:53:44 1992 Date: Wed, 05 Feb 92 14:07:40 EDT From: "Carlos F. S. Castro" To: chemistry@ccl.net Status: R We want to improve the computacional stuff of our chemistry departament, locate at the University of Brasilia, Brasil. I'm looking for informations on molecular packages, specially those with molecular calculations, graphical display and data analysis. I am very interested in a molecular package called MOLTECH and AMBER. Please, those who migth have any information regarding the possibili- ties of how to get those packages or if you have a package to recomend, do so and e-mail me at FRED at BRUNB. Also text editors made for chemists. Those packages might run on PC386, DecVax on Ultrix, SparcStations and IBM 4381/VM. Thanks in advance, Carlos F. S. Castro Departamt of Chemistry University of Brasilia From chemistry-request@ccl.net Wed Feb 5 20:39:22 1992 Date: Wed, 5 Feb 92 18:10:08 EST From: balbes@osiris.rti.org (Lisa Balbes) To: chemistry@ccl.net Subject: atomic charges Status: R I am trying to get good atomic charges to use in a dynamics simulation. I have been told that CHELPG is the way to go. However, I get lots of negatively charged H's, and up to +1.255 on C's. This just does not seem reasonable to me. Has anyone out there used chelp on molecules of this size (51 atoms)? How about on long conugated systems? If so, did you get reasonable results? Any helpful hints or suggestions will be appreciated..... Lisa %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% std 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.