Re: FEP output dEavg and dG

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Fri Mar 21 2008 - 17:16:18 CDT

Hello,
NAMD has a very useful user's guide.
Jerome

On Fri, Mar 21, 2008 at 5:26 PM, Payel Das <daspa_at_us.ibm.com> wrote:
>
> Hello all,
>
> I noticed that dE_avgs and dGs are different in the FEP output file, which
> should not be the case if a TI formulation is used. Can anyone please
> clarify for me how exactly dG is calculated from dEavg in a FEP
> calculation?
>
> Thanks,
>
> Payel Das
> IBM TJ Watson Research Center, NY
>
>

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