Hello, I'm trying to simulate liquid water (512 water molecules) with SMW4-NPD polarizable force field. The NVT simulation looks fine, but when I restart it with NVE runs, the total energy of the system keeps drifting down.
The time step I'm using now is 0.5 fs and emtol=0.01 kJ/mol/nm. Gromacs is also compiled with double precision. Does anyone have any suggestions for this kind of problem? Thanks a lot. Regards, Yun My .mdp file: ; RUN CONTROL PARAMETERS integrator = md tinit = 800 init_step =0 dt = 0.0005 ; time step (ps) nsteps = 400000 ; number of steps ; OUTPUT CONTROL OPTIONS nstenergy = 100 nstxout =100 ; NEIGHBORSEARCHING PARAMETERS nstlist = -1 ns_type = grid pbc = xyz rlist = 1.24 ; OPTIONS FOR ELECTROSTATICS AND VDW coulombtype = PME-Switch rcoulomb = 1.05 rcoulomb_switch = 0.85 vdw-type = shift rvdw = 1.05 ewald_rtol =1e-4 ; OPTIONS FOR BONDS constraints = h-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Polarizable model parameters emtol = 0.01 niter = 20 ; Temperature coupling tcoupl = no ; pressure coupling pcoupl = no ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no -- 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
