[gmx-users] Best method to calculate binding free energy with GROMACS version 2016.3

[Lalehan Ozalp]

Hi everyone,
I've run several simulations with a set of 6 ligands and an enzyme (30 ns)
in water. I want to employ a method to calculate binding free energy of the
ligands but I'm aware that MMPBSA is not compatible with version 2016.3.
The forcefield I've used is charmm36-nov2018.ff.

I know I have options like PMF, BAR, FEP and LIE. However, I cannot be sure
which one to use. From the manual (or other materials) readings I've made
so far, they all seem to make sense.

Any help would be appreciated.
Thanks,

Lalehan