From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Sun May 05 2013 - 02:44:48 CDT
Baogen,
if it bothers you to have multiple fepout files for your forward and your
backward transformations, why don't you make a single file for each
transformation by concatenating the different pieces? That would be
the easiest.
Chris Chipot
On 5/4/13 9:23 AM, dbaogen wrote:
> Dear all,
> I have met a problem to deal with free energy calculation using
> ParseFEP plugin. The forward analysis of FEP calculation using NAMD
> software is divided into several parts when lambda value is changed
> from 0 to 1. For example, lambda: 0~0.2, 0.2~0.4,.... Using the same
> strategy, backward analysis is also done.
> Under this condition, if I want to use ParseFEP plugin to calculate
> relative free energy, what should I do to deal with several forward
> and backward *.fepout files. Would you like to give me some help.
> Thanks for any suggestions.
> Best wishes
> Duan Baogen
> Beijing computational science research center
--
_______________________________________________________________________
Chris Chipot, Ph.D.
Theoretical and Computational Biophysics Group
Beckman Institute
University of Illinois at Urbana-Champaign
405 North Mathews Phone: (217) 244-5711
Urbana, Illinois 61801 Fax: (217) 244-6078
E-mail: chipot_at_ks.uiuc.edu
Christophe.Chipot_at_edam.uhp-nancy.fr
Web: http://www.ks.uiuc.edu/~chipot
http://www.edam.uhp-nancy.fr
The light shines in the darkness, and the darkness has not overcome it.
John 1:5.
_______________________________________________________________________
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