From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Thu Mar 19 2009 - 15:47:32 CDT
Hi Sebastian,
The FEP Hamiltonian includes only standard nonbonded forces: L-J and
electrostatics.
Jerome
On Thu, Mar 19, 2009 at 2:11 PM, Sebastian Stolzenberg
<s.stolzenberg_at_gmail.com> wrote:
> Thank you everybody who responded to my last threads,
>
> I do an ion->water FEP-transformation with the distance between the
> particular ion and the water oxygen to be harmonically restrained to zero
> Angstrom via tclforces.
>
> The tclforces that are calculated&added at each step for this restraint, do
> they show up in form of a "tclHamiltonian" that is added to the FEP
> calculations (I hope not)?
>
> Cheers,
> Sebastian
>
>
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