For my NPT/NVT simulations I'm using a BKS potential for dispersion interactions (VdWtype=USER) which has a cut-off of 0.55 nm. I also set rcoulomb=rlist=0.55 nm.
My first question is regarding the choice of rcoulomb=0.55nm. Any thoughts on whether this rcoulomb is large enough to ascertain that real space electrostatics interactions are fairly small (in comparison to total coulombic interactions)? My second question is in regards to doing long (~15-100 ns) NVE simulations. It appears using coulombtype=PME-Switch will be the best option to accurately conserve energy. Any thoughts on how to choose rcoulomb_switch and rcoulomb? Thanks, Gaurav -- 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/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/mailing_lists/users.php
