How can I calculate entropy of the protein-ligand system using gromacs for estimation of binding free energy?

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Rafik Karaman

Dear Shubhandra,

Attached please find a chapter entitled " Calculating(binding(free(energies(for(

protein-carbohydrate(complexes" which covers the answer to your question.

Hoping this will be helpful,

Rafik

Damian Bartuzi

You can use g_covar and subsequently g_anaeig to get entropy of the system.