That's an interesting question. My opinion (certainly subject to debate)
is that at least for GB models that are parameterized against
experimental free energies of solvation one should assume that the
ensemble is NPT since that's how the experimental data was generated.
Julien Michel
> Dear Amber Users,
>
> What type of ensenble (NTP, NVE, etc.) GBSA simulations generate?
> I have looked for this infomation in the Amber GB papers published so
> far and have found none.
>
> Thank you ver much for your attention.
>
> Best wishes,
>
> Osmar
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Received on Mon Jun 13 2005 - 21:53:00 PDT
