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From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Sat Jan 26 2013 - 11:43:59 CST
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Hi Dave,
As far as I know the best method to extract enthalpy changes is still simple averaging of the instantaneous deltaE values (from the fepout file). Given the free energy, entropy follows.
Best,
Jerome
----- Mail original -----
> Dear All,
>
> I am using the ParseFEP Plugin from VMD to compute solvation free
> energies and I have perfomed forwards and backwards FEP simulations
> using NAMD .
>
> I have a query about using SOS or BAR. Can these methods be used to
> compute entropies and enthalpies in addition to free energies? If so,
> how can this data be extracted?
>
> Best wishes and thanks,
>
> Dave
>
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