From: Chris Chipot (chipot_at_ks.uiuc.edu)
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.
Cheers
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
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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