> Dispcorr is only for homogeneous liquids. It should not be used for > membranes.
More precisely -- the dispersion correction is an analytical correction to both the pressure and energy that is rigorously correct in the limit of the radial distribution function g(r)=1 outside the van der Waals cutoff. For a lipid bilayer, this not a good approximation, since the system is not isotropic. Since there is not "right" way to do membrane systems currently, the best bet is to go with the same cutoff treatment the lipids were parameterized with. DispCorr = Ener is probably still a good idea, since g(r)=1 isn't perfect, but it's better than completely ignoring the long range energy. DispCorr = Ener will not change the configurations sampled, so any phase properties, pressures, etc. will be unaffected, but the results will be somewhat less cutoff dependent. See: http://pubs.acs.org/doi/abs/10.1021/jp0735987 for some additional information. Members of the Gromacs team are working behind the scenes for various possible solutions to the problem for nonisotropic systems. Don't expect anything until 5.0, though. Best, Michael -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
