Mopac93/COSMO DOES like my Zwitter ion

From: "Ed E. Moret" <E.E.Moret \\at// pharm.uu.nl>
Organization: Utrecht University
Subject: Mopac93/COSMO DOES like my Zwitter ion
Date: Mon, 12 Jul 1999 10:51:42 +0200

 Hi CCL
 The definitive answer to my question regarding Mopac93 and Zwitter ions
 is:
 Zwitter ions are unstable in vacuum. Use Cosmo (keyword eps=78.4) to
 simulate solvation or add solvent/counterions.
 After recompiling in order to enable Cosmo, the new screening worked
 wonders.
 Even some experimental evidence is given in
 J. Am. Chem. Soc. 1998 120 5098
 Thank you very much Thomas Wyttenbach
 and many thanks as well to
 John M. McKelvey
 Hajime Takashima
 Andrey Bliznyuk
 Antonio Morreale
 Ansgar Schuffenhauer
 William A. Wylie
 Jose I. Garcia
 With best regards
 Ed Moret
 --
 | Ed E. Moret	( \\at// more \\at// )	Department of Medicinal Chemistry
 | Faculty of Pharmacy	Utrecht University	The Netherlands
 | Tel.: +31 30 2536979(2536958)	Fax: +31 30 2536655
 | E-mail: E.E.Moret \\at// pharm.uu.nl	WWW: http://wwwcmc.pharm.uu.nl/moret/