From: sudipta (sudipta.mml_at_gmail.com)
Date: Tue Aug 10 2010 - 10:09:29 CDT
I want to calculate the free energy change for a process like
ALANINE(g)------>DUMMY(g) in vacuum by Free energy perturbation method.
DUMMY means nothing. So that I have set -1.0 in the beta column for all the
atoms in my system of the .fep file. Unfortunately I have seen no energy
difference between two successive lambda values. Can anybody please tell,
why the energy difference between two lambda values is zero, when I run a
FEP calculation in vacuum.
Thanks and regards
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:23 CST