From bruce@cosy.utmb.edu Sun Nov 3 14:18:32 1996 Received: from cosy.utmb.edu for bruce@cosy.utmb.edu by www.ccl.net (8.8.2/950822.1) id NAA12823; Sun, 3 Nov 1996 13:29:07 -0500 (EST) Received: by cosy.utmb.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id MAA01337; Sun, 3 Nov 1996 12:29:02 -0600 From: "Bruce A. Luxon" Message-Id: <9611031228.ZM1335@cosy.utmb.edu> Date: Sun, 3 Nov 1996 12:28:55 -0600 In-Reply-To: Konrad Hinsen "CCL:Fitting point charges to ESP with Spartan" (Nov 3, 6:18pm) References: <199611031818.TAA23341@ibs.ibs.fr> Organization: Sealy Center for Structural Biology Reply-To: bruce@nmr.utmb.edu X-Phone: (409) 747-6802 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: Konrad Hinsen Subject: Re: CCL:Fitting point charges to ESP with Spartan Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Do you have a reference or some corroborating evidence for your remarks regarding CHELPG? Do you believe the same is true for CHELP? Thanks, Bruce Luxon On Nov 3, 6:18pm, Konrad Hinsen wrote: > > [stuff deleted] > > Moreover, CHELPG is based on a potentially unstable fitting method, > meaning that even very small differences in the input data can cause > significant differences in the output charges for molecules with > some ill-defined charges. > -- > ------------------------------------------------------------------------------- > Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr > Laboratoire de Dynamique Moleculaire | Tel.: +33-76.88.99.28 > Institut de Biologie Structurale | Fax: +33-76.88.54.94 > 41, av. des Martyrs | Deutsch/Esperanto/English/ > 38027 Grenoble Cedex 1, France | Nederlands/Francais > ------------------------------------------------------------------------------- > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: hinsen@ibs.ibs.fr > -- Original Sender From: Address: hinsen@ibs.ibs.fr > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >-- End of excerpt from Konrad Hinsen -- *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* * Bruce A. Luxon, Ph.D * * Assistant Professor * * Sealy Center for Structural Biology U * Dept. of Human Biological Chemistry & Genetics T * University of Texas Medical Branch M * Galveston, TX 77555-1157 B * * * (409)747-6802; Fax (409)747-6850 http://www.hbcg.utmb.edu/ * * bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ * *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-*