[gmx-users] g_energy

Mark Abraham mark.abraham at anu.edu.au
Thu Jan 25 04:06:15 CET 2007

> Dear all
> I want to calculate binding energy between of  ligand
> and receptor in complex file.how can i describ gqroups
> in mdp file.

Read the man page for make_ndx and experiment with it in order to learn
how to define groups. Then you use those groups as energy groups (see the
manual). Oh and decide on your definition of binding energy before you


More information about the gromacs.org_gmx-users mailing list