[gmx-users] Free energy calculations

[Amir Zeb]

Hello gmx-users

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

http://rashmikumari.github.io/g_mmpbsa/

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!

Amir