Re: question about total charge change in FEP calculation

From: Chris Chipot (
Date: Fri Jun 09 2006 - 02:05:46 CDT


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 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


     Science without management is worse than management without science

                                                        N. G. van Kampen

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