On Wed, Aug 25, 2010, Lekpa Duukori wrote:
>
> I am thinking of away to get enthalpy estimates from umbrella sampling or
> standard MD and would appreciate any views that people have on this.
H is just E + pV, so you can get enthalpy just by averaging the energy over
snapshots. However, I don't understand what you are going to do with this
number once you get it -- at least for explicit solvation, the average energy
is only occasionally a useful quantity.
....dac
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Received on Thu Aug 26 2010 - 05:00:08 PDT
