VMD-L Mailing List

From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Tue Jan 31 2017 - 20:02:51 CST

Hi all,

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 

-- 
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