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
Università 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
