Re: vmd-l: ParseFEP output errors

From: Chris Chipot (
Date: Mon Apr 11 2011 - 11:40:10 CDT

Dear Christian,
> I have bidirectional FEP output files for simulations on a system that our group is confident has converged.
> We have run this system over 50 windows at 200 ps/window.
Looking at the summary of your calculation, a difference of 20 kcal/mol
between the forward and the backward runs suggests that convergence
is doubtful.

We will try to parse your FepOut files and keep you updated.


Chris Chipot


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


The light shines in the darkness, and the darkness has not overcome it.
                                                               John 1:5.

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