Hello everyone, I'm simulating a nanotube on a substrate. My substrate is just a simple impenetrable wall of closely packed atoms. To restrict the substrate to a planar geometry I am using position restraints on substrate atoms as well as using energy group exclusions (energygrp_exl = substrate substrate) in my input file. I get the following warning upon running grompp.
WARNING: Can not exclude the lattice Coulomb energy between energy groups The substrate atoms are uncharged and only have the C12 value defined in my topology file. Is this warning generated by default when using any kind of energy group exclusions whatsoever? It's obvious to me that if my substrate were charged it would also contribute to the PME calculation. Thus, the Coulomb energy of the substrate would be impossible to get rid of. Is my thinking correct? Thanks, Bob Johnson _______________________________________________ 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
