[gmx-users] Energy decomposition from FEP

[Michael Shirts]

More precisely, the van der Waals energy depends on whether you turn off
the charges at the same time or after.  It's a path-dependent quantity, not
a state function.

On Wed, Sep 20, 2017 at 12:33 PM, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> On 20/09/17 19:51, Nikhil Maroli wrote:
>
>> Dear all,
>>
>> How to compute van der waals and electrostatic contribution to free energy
>> from fep simulation. I have used slow growth procedure using the
>> appropriate mdp files and followed fep tutorial.
>> Thanks in advance.
>>
>> This is physically meaningless. You want to decompose into enthalpy and
> entropy instead.
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> http://www.icm.uu.se
>
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