[gmx-users] Free energy calculations

Amir Zeb zebamir85 at gmail.com
Thu Mar 2 06:49:43 CET 2017

Hello gmx-users

I wanted to compute binding free energy for a protein-ligand complex by
gromacs. I sued MM/PBSA approach


but here the entropic terms could not be computed which is the backbone
limitation to restrict the actual free energy determination.

Please let me know how may I calculate binding free energy in gromacs other
than MM/PBSA approach?

Thanks in advance!


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