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

Seera Suryanarayana palusoori at gmail.com
Tue Nov 8 06:42:41 CET 2016

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

Thanks in advance
Graduate student

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