[gmx-users] How to find free energy barriers between conformational sub-states of simulation?

Seera Suryanarayana palusoori at gmail.com
Thu May 18 06:54:24 CEST 2017

Dear gromacs users,

I have done simulations of 20 residue length peptide for 100ns. I have
performed clustering and got some 29 clusters. Now would like to calculate
the free energy difference between these clusters. kindly tell me how to
find the free energy difference between the clusters.

Thanks in advance
Graduate student

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