Hi Justin Thanks for the reply. I take it then, if I use the maxwarn option, it will still apply the exclusion for the short-range non-bonding interactions.
Cheers Justin A. Lemkul wrote: > > > Gavin Melaugh wrote: >> Hi all >> >> I have set up a simulation with PBC using PME and specify an energy >> group enclusion involving some virtual sites and a hydrocarbon chain. >> i.e. hydrocarbon chain is one energy group and the virtual sites >> constitute the other group. Grompp generates the following warning >> >> "Can not exclude the lattice Coulomb energy between energy groups" >> >> I have checked the mailing list and the manual but there doesn't seem to >> be any concise answers. Given the fact that both groups are not charged >> is it O.K. to ignore this warning. >> > > Probably. The warning indicates that one cannot use energygrp_excl to > exclude components of the PME mesh; such exclusions only apply to > short-range interactions that can be decomposed pairwise. Since the > PME mesh is dependent on all the entities in the system, there is not > way to simply calculate the mesh, except for some interactions between > groups A and B. If there are no charges on groups A and B, you should > be fine. > > -Justin > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
