[gmx-users] Free Energy Calculation

Anirban Ghosh reach.anirban.ghosh at gmail.com
Mon Mar 22 07:07:35 CET 2010


I have run a protein + ligand simulation using GROMACS4.0.7. I want to do a
free energy calculation now. However, in my mdrun option I did not use the
-dgdl option, nor I have used free_energy=yes in the MDP file (as I was not
sure that I will be calculating free energy later). How can I now calculate
the free energy? g_lie does calculate free energy, but the archives are
telling its not very accurate. Is there any other way to do it? Can g_energy
be used somehow? Any suggestion is welcome. Thanks a lot in advance.


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