VMD-L Mailing List
From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Tue Jan 31 2017 - 20:02:51 CST
For sure I am missing something but I've got a bit confused about the
discrepancy between the pmf minimum obtained from a metadynamics simulation
(ie the colvars values corresponding to 0) and the minimum value of
metadynamics potential calculated for the same simulation through vmd
colvars module, corresponding to quite different values of colvars compared
to the previous ones.
Can anybody give some hints or references?
Thanks in advance
-- Stefano GUGLIELMO PhD Assistant Professor of Medicinal Chemistry Department of Drug Science and Technology Via P. Giuria 9 10125 Turin, ITALY ph. +39 (0)11 6707678