> 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 start. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
