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.
Thank you in advance.
On Thu, Oct 17, 2013 at 8:31 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> They are added to the PES. You never run dynamics in the free energy
> surface. Of course, the shape of the PES and the free energy suraces
> tend to be similar.
>
> BTW: I am not sure why you ask this question to the amber list.
>
> Adrian
>
> On 10/17/13 10:59 AM, Ravi Tripathi wrote:
> > Dear all,
> > I have a doubt related to the metadynamics simulation.The dynamics of
> > nuclei is on the potential energy surface. Since the idea behind
> > meta-dynamics is to add the Gaussian to surmount the free energy
> surface,
> > so the doubt is whether the Gaussians are being added to the PES surface
> > where nuclei moves or on the Free energy surface. Any answer related to
> > this will be highly appreciated.
> >
>
> --
> Dr. Adrian E. Roitberg
>
> Colonel Allan R. and Margaret G. Crow Term Professor.
> Quantum Theory Project, Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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>
--
Ravi Tripathi
c/o Dr, Nisanth n Nair
Research Scholar
Department of chemistry
IIT Kanpur
contact me- 9648768062
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Received on Thu Oct 17 2013 - 09:30:02 PDT
