From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Thu Jan 22 2009 - 11:54:08 CST
Jorgen,
what are the bounds of your order parameter (XiMin, Ximax)? Are you
using a single window or have you stratified your calculation?
Chris
Jorgen Simonsen a écrit :
> Hi all,
>
> I have been using the ABF methods in order to estimate some energy
> around a phi-angle in a peptide with 8 residues. I have applied the
> following specifications
>
> fullSamples 5000
> dSmooth 0.1
> forceConst 1.0
>
> I have been running the simulation for 12 ns and the distribution is not
> uniform and some of the gradients are around -0.15. Is there a way to
> speed up convergence - any comments or suggestions appreciated.
>
> Thanks in advance
>
> Jorgen
_______________________________________________________________________
Chris Chipot, Ph.D.
on leave from Nancy Université, CNRS
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
http://www.edam.uhp-nancy.fr
To sin by silence when we should protest makes cowards out of men
Ella Wheeler Wilcox
_______________________________________________________________________
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