From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Thu Mar 17 2011 - 13:43:44 CDT
Christian,
yes, you can, but you need to modify the runFEP line accordingly:
runFEP 1.0 0.0 *-0.10* $nSteps ; # 10 windows outward
Cheers,
Chris Chipot
On 3/17/11 1:34 PM, Christian Jorgensen wrote:
> It is not possible to run the mirror image directly
> (i.e. going from 1.0 to 0.0 is not allowed)
>
> runFEP 1.0 0.0 0.10 $nSteps ; # 10 windows outward
>
--
_______________________________________________________________________
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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