From: Chris Chipot (Christophe.Chipot_at_edam.uhp-nancy.fr)
Date: Fri Jun 09 2006 - 02:05:46 CDT
Jeny,
think of what the hydration free energy of a chloride ion is. Then ask
yourself, given the increment of the coupling parameter, what the free
energy change per window should be.
Chris Chipot
jz7_at_duke.edu wrote:
> This time I just turn the chloride ions to nothing, and add positional
> restraints (as before) to the FEP simulation. However, I still got large
> free energy change (the same scale as before). How to fix/improve the
> results? Really appreciate the help.
>
> Sincerely,
> Jeny
_______________________________________________________________________
Chris Chipot, Ph.D.
Equipe de dynamique des assemblages membranaires
Unité mixte de recherche CNRS/UHP No 7565
Université Henri Poincaré - Nancy 1 Phone: (33) 3-83-68-40-97
B.P. 239 Fax: (33) 3-83-68-43-87
54506 Vandœuvre-lès-Nancy Cedex
E-mail: Christophe.Chipot_at_edam.uhp-nancy.fr
http://www.edam.uhp-nancy.fr
Science without management is worse than management without science
N. G. van Kampen
_______________________________________________________________________
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