Hi all, Something funny is happening. I have a very simple system: an ion in bulk TIP4P water running under OPLS-AA. mdp excerpt below:
nstlist = 20 pbc = xyz periodic_molecules = yes ns_type = grid rlist = 1.0 coulombtype = pme fourierspacing = 0.135 rcoulomb = 1.0 rvdw = 1.0 vdwtype = cut-off cutoff-scheme = Verlet In order to determine ion-solvent interaction energy, i have a rerun mdp that is identical to the one used for the actual simulation, but with energygrps = K SOL added. When applying gmx energy to the rerun edr, the only K-SOL options are: 41 Coul-SR:K-SOL 42 LJ-SR:K-SOL Nothing long-range. This has never been the case before and PME contribution was always there. Any suggestions? Thank you, Alex -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
