From hinsen@ibs.ibs.fr Sun Nov 3 12:18:31 1996 Received: from ibs.ibs.fr for hinsen@ibs.ibs.fr by www.ccl.net (8.8.2/950822.1) id MAA12446; Sun, 3 Nov 1996 12:18:00 -0500 (EST) Received: from lmshp2.ibs.fr (lmshp2.ibs.fr [192.134.36.228]) by ibs.ibs.fr (8.6.12/8.6.12) with SMTP id TAA23341; Sun, 3 Nov 1996 19:18:49 +0100 Message-Id: <199611031818.TAA23341@ibs.ibs.fr> Received: by lmshp2.ibs.fr (1.37.109.4/16.2) id AA21738; Sun, 3 Nov 96 18:18:16 +0100 Date: Sun, 3 Nov 96 18:18:16 +0100 From: Konrad Hinsen To: huang@wavefun.com Cc: rabe@fu-berlin.de, chemistry@www.ccl.net, sparlist@nissan.wavefun.com In-Reply-To: <9611011446.ZM29314@nissan.wavefun.com> (huang@nissan.wavefun.com) Subject: Re: CCL:G:Fitting point charges to ESP with Spartan > Spartan does use CHELPG for electrostatic fit charge partition. See: > C. Brenneman, K.B. Wiberg, J. Comput. Chem., 11, 361-373 (1990) > L.E. Chirlian M.M. Franci, J. Comput. CHem., 8, 894 (1987) > > As there is discrepancy on resulting charges from G9x and Spartan, that > would not be surprising. Although based on the same idea, the implementation > could be different. It is somewhat arbitrary in at least two ways, the 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 ------------------------------------------------------------------------------- From monika@crypt.u-strasbg.fr Sun Nov 3 13:18:35 1996 Received: from crypt.u-strasbg.fr for monika@crypt.u-strasbg.fr by www.ccl.net (8.8.2/950822.1) id MAA12637; Sun, 3 Nov 1996 12:52:49 -0500 (EST) Received: (from monika@localhost) by crypt.u-strasbg.fr (951211.SGI.8.6.12.PATCH1042/8.6.10) id SAA09822; Sun, 3 Nov 1996 18:52:46 -0800 Date: Sun, 3 Nov 1996 18:52:46 -0800 (PST) From: LAUTERBACH Monika To: chemistry@www.ccl.net Subject: Hydration energy of Pic- Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I'm looking for the hydration energy of the picrate anion and/or any related reference in literature. Thank you very much in advance, Monika Lauterbach @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Monika Lauterbach Lab.MSM, Universite Louis Pasteur 4, rue Blaise Pascal O ______ 67000 Strasbourg o / o \_/( Frankreich (_ < _ ( \______/ \( E-mail: monika@crypt.u-strasbg.fr Tel : (33) 88 41 60 86 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@