Hello dear users,
I just took a look at the new gromacs paper at Bioinformatics, and I
noticed a new tool g_bar, which is used for free energy calculations. I
also found a nice tutorial by Justin Lemkul. While I'm adapting the
workflow to my system, I'd like to know from anyone with more expertise
in this field, if this method can be successfully applied to larger
molecules as ligands, other than small organic ligands. What is the
effectiveness in determining a protein-protein (300+ residues) energy
of binding, if any?
Thanks,
Ricardo.
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