How could someone get the entropic and enthalpic contributions of a free energy calculation?

User discussions
1

GROMACS version: 2021.2
GROMACS modification: No
Hi all,

I did a solvation free energy calculation (with BAR method) and now I want to get the entropic and enthalpic contributions of the free energy, how could I do that with GROMACS?

Thanks

2

For calculating the enthalpy of solvation, can we easily run three simulations: “solution (solvent + solute)” + “vacuum for solute” + “solvent alone” and get the solvation enthalpy as follow?

ΔH (solvation) = (H_solution) – (H_solute*-in-vaccum*) – (H_solvent*-alone*)