Hi ALL, 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.
Regards, Anirban
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