This was done on v 4.6.1 md50.mdp:
title = MD simulation integrator = md ; MD integrator tinit = 0 dt = 0.002 ; 2 fs timestep nsteps = 50000000 ; Number of steps pbc = xyz ; Periodic boundary conditions in xyz comm-mode = linear nstcomm = 1 comm-grps = SOL_CL DMPC_CCCHX ; OUTPUT CONTROL OPTIONS nstxout = 0 ; Do not want .trr-files nstxtcout = 1000 ; But do want .xtc-files nstvout = 0 ; No velocities in output nstfout = 0 ; No forces in output nstlist = 20 ; Update neighbor list between cut-offs ns_type = grid ; Fastest option nstenergy = 1000 ; .edr-file output energygrps = DMPC_CCCHX SOL_CL ; Energy groups ; OPTIONS FOR ELECTROSTATICS AND VDW cutoff-scheme = Verlet coulombtype = pme ; Particle mesh Ewald, do not change rcoulomb = 1.4 ; Real-space cut-off rlist = 1.0 ; Short-range neighbor list rlistlong = 1.6 ; Long-range neighbor list rvdw = 1.4 DispCorr = EnerPres ; Dispersion corrections to both the potential and pressure table-extension = 1 fourierspacing = 0.12 ; PME grid ; OPTIONS FOR WEAK COUPLING ALGORITHMS tcoupl = nose-hoover ; Thermostat, v-rescale is also fine tc-grps = DMPC_CCCHX SOL_CL ; Couple lipids and SOL seperatly tau-t = 1.0 1.0 ; Time constant for temperature coupling ref-t = 323 323 ; Desired temperature (K) Pcoupl = parrinello-rahman ; Barostat Pcoupltype = semiisotropic ; Pressure in xy and z couple separately ref-p = 1.013 1.013 ; Desired pressure (bar) tau-p = 10.0 10.0 ; Time constant for pressure coupling compressibility = 4.5e-5 4.5e-5 ; Same as for water ; CONSTRAINTS constraints = all-bonds ; Constrain all bonds constraint-algorithm = Lincs ; With Lincs -- View this message in context: http://gromacs.5086.x6.nabble.com/inconsistent-energy-drops-tp5010260p5010297.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
