From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Tue Mar 23 2004 - 14:42:12 CST
Le mardi 23 Mars 2004 20:45, Michael Grabe a écrit :
> Dear Users,
> I carry out FEP calculations while restraining some
> atoms. Looking at the FEP output it seems that only
> the VDW and ELEC terms go into calculating the
> free energies. So I assume that my restraining potentials
> are not included in the hamiltonian when calculating the
> exponential averages.
> Is this correct?
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