torsional profile

From: Giulio Rastelli <rastelli.giulio_at_unimo.it>
Date: Thu 18 Oct 2001 17:29:12 +0200

Dear Bill,
as you pointed out in a previous mail, the script for calculating the
energy profile as a
function of a torsional angle is for minimization only. What method would
you suggest for getting a free-energy profile with MD (or FEP?)
Thanks
Giulio

Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
UniversitÓ di Modena e Reggio Emilia
Via Campi 183, 41100 Modena, ITALY
tel 0039-059-2055145 fax 0039-059-2055131
Received on Thu Oct 18 2001 - 08:29:12 PDT
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