Re: [AMBER] Doubt regarding the metadynamics simulation

From: Adrian Roitberg <>
Date: Thu, 17 Oct 2013 11:01:42 -0400

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.


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
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Received on Thu Oct 17 2013 - 08:30:03 PDT
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