On Thu, Oct 17, 2013 at 12:08 PM, Ravi Tripathi <abhi.rt8687.gmail.com>wrote:
> Dear Mr. Adrian,
> Yes, I posted my question to amber list only. Thanks alot for your kind
> reply.
> But the doubt still remains the same : If the Gaussian are added to the
> PES then how we have the measures of FES from the metadynamics simulation.
> The reconstructed surface should be the PES not FES.
>
Statistical mechanics provides the machinery to translate potential
energies into free energies given an ensemble of states. I believe there
are papers on metadynamics that show how free energies are computed from
metadynamics simulations. A good introduction (and source of references)
is
http://people.sissa.it/~laio/Research/Res_metadynamics.php. (This was
linked to on the Wikipedia page for Metadynamics)
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Oct 17 2013 - 09:30:04 PDT
