Re: [NAMD] Outputting PMF at half the time using Metadynamics

From: Giacomo Fiorin (
Date: Sun May 14 2017 - 22:20:14 CDT

Use keepFreeEnergyFiles:

On Sun, May 14, 2017 at 3:04 PM, The Cromicus Productions <> wrote:

> Hi everyone,
> I have run a metadynamics simulation and would like to analyze its
> convergence.
> For this, one of the things I'd like to do is to compare the free energy
> profile from
> the first half of the simulation to the one from the second half. Is this
> possible and,
> if so, how can I do it? I only see the pmf for the total run.
> Regards,
> Sebastian

Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD

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