[AMBER] tleap: opls-ua parm for an arbitrary molecule

From: Ekaterina Ratkova <ekaterina.ratkova.helmholtz-muenchen.de>
Date: Tue, 17 May 2016 16:02:33 +0200

Dear Amber developers,

Please, let me know if there is an easy way to modify the opls_parm.dat
file with OPLS-UA parameters (/amber14/dat/leap/parm/) and make it
possible to use it for an arbitrary molecule (not only for proteins as
it is realized at the moment).

Kind regards,
Ekaterina

--
Ekaterina Ratkova, PhD
Alexander von Humboldt postdoctoral fellow
Helmholtz Zentrum Menchen
Helmholtz Zentrum Muenchen
Deutsches Forschungszentrum fuer Gesundheit und Umwelt (GmbH)
Ingolstaedter Landstr. 1
85764 Neuherberg
www.helmholtz-muenchen.de
Aufsichtsratsvorsitzende: MinDir'in Baerbel Brumme-Bothe
Geschaeftsfuehrer: Prof. Dr. Guenther Wess, Dr. Alfons Enhsen, Renate Schlusen (komm.)
Registergericht: Amtsgericht Muenchen HRB 6466
USt-IdNr: DE 129521671
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Received on Tue May 17 2016 - 08:00:04 PDT