[gmx-users] how to find energy barrier between two cluster centroids?

Dd H ddhecnu at gmail.com
Tue Nov 8 07:31:32 CET 2016

I think the Free Energy Landscape (FEL) is what you are looking for.

Dading Huang

On 8 November 2016 at 13:42, Seera Suryanarayana <palusoori at gmail.com>

> Dear gromacs users,
> I have done 100ns simulation for a peptide with 50 residues length and
> I generated clusters. Now I would like to calculate the energy
> difference between two cluster centroids. I have gone through some
> tutorials and I could not find how to find free energy difference.
> Kindly tell me how to find the free energy difference between two
> centroids.
> Thanks in advance
> Surya
> Graduate student
> India.
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