[gmx-users] protein ligand tutorial
mailmd2011 at gmail.com
Mon Jan 20 15:17:07 CET 2014
I noticed that in the tutorial ligand Gromacs tutorial, there is a
setting in .mdp file like:
energygrps: protein ligand
in order to claculate the interactions between protein/ligand by g_lie.
I am just wondering, would it be better to include the solvent to
evalutate the protein ligand interactions and create energy group like:
energygrps: protein_water_ions ligand ?
thank you very much.
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