[gmx-users] binding free energy calculation and enegy decomposition in gmx

Marc Zhang marczhang_md at zoho.com
Sun Nov 1 21:11:47 CET 2015

Dear gromacs users group


I would like to calculate the binding free energy of a ligand to the
receptor and decompose the binding energy onto each residue in the pocket.


I have completed this task with MMPBSA. I would like to know whether gmx has
tutorial for such task using other more accurate methods.


Could you please suggest how I should proceed, if there is no such tutorial


Thanks a lot for your help!



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