[gmx-users] sampling convergence of FEL

Subhomoi Borkotoky subhomoy.bk at gmail.com
Wed May 17 18:06:15 CEST 2017

Dear users,

I have a 100 ns simulation trajectory and I have generated FEL (free energy
landscape) with it to extract a minimum energy conformation of my protein.

How can I show sampling convergence of FEL  in gromacs? Do I have to split
the trajectory (say 50:50) and generate FELs from both halves to compare?

Yours Sincerely,
Centre for Bioinformatics
Pondicherry University

Alternate Email: subhomoi at mails.bicpu.edu.in


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