Hi, I want to run some MARTINI DPPC/water simulations using the microcanonical (NVE) ensemble.
I ran a long NVT simulation to make sure things were fully equilibrated. Then I took the .gro file as input and removed the temperature/pressure coupling options from my .mdp file. I also removed the center-of-mass-removal options. Unfortunately, the temperature decreases rather quickly from 323K to below 200K. I've included my .mdp file below. Is there something obviously wrong with it? If not, are there other things I should try? Thanks, -Michael Pcoupl = no DispCorr = No gen_vel = no integrator = md nstvout = 100000 epsilon_surface = 0 nstlog = 2500 nstenergy = 2500 comm_mode = None xtc_precision = 100 rvdw_switch = 0.9 epsilon_r = 15 nstxtcout = 2500 ewald_rtol = 1e-05 continuation = yes constraints = none nsteps = 500000 vdw_type = Shift tcoupl = no rlist = 1.2 lincs_warnangle = 30 xtc-grps = Prot lincs_order = 4 dt = 0.02 tinit = 0.0 coulombtype = Shift shake_tol = 0.0001 nstlist = 5 rcoulomb_switch = 0.0 morse = no nstxout = 100000 annealing = no constraint_algorithm = Lincs pbc = xyz rcoulomb = 1.2 compressibility = 5e-5 5e-5 energygrps = Prot SOL ns_type = grid nstfout = 0 rvdw = 1.2 -- Michael Lerner, Ph.D. IRTA Postdoctoral Fellow Laboratory of Computational Biology NIH/NHLBI 5635 Fishers Lane, Room T909, MSC 9314 Rockville, MD 20852 (UPS/FedEx/Reality) Bethesda MD 20892-9314 (USPS)
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
