Hi all, I want to calculate the non-bonded interactions (LJ+Coulomb) between two sub-groups when they are within the cutoff distance. The sub-groups are only parts of the whole energy groups used in my .mdp file. Given the partial charges of the atoms involved are easy to get from the "top.atoms.atom[index[i]].q", I have no idea how to get the LJ parameters of the atoms?
Does anyone know how to get them from the top.atoms.atomXXX? Or is there some similar code to calculate such energies? Thanks in advances! Best wishes, Baofu Qiao -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
