Dear All, In my simulation I want the temperature of the system to be reached at 300 K only after 3 ps. But after 3ps I see temperature became 402 K. So am I doing any mistake in the '.mdp' file given below?
define = -DFLEXIBLE constraints = h-bonds integrator = sd dt = 0.001 ; 1fs nsteps = 3000 ; 3ps nstcomm = 1 nstxout = 1000 ; frequency to write coordinates to output trajectory nstvout = 0 ; frequency to write velocities to output trajectory; the last velocities are always written nstfout = 0 ; frequency to write forces to output trajectory nstlog = 10 ; frequency to write energies to log file nstenergy = 100 ; frequency to write energies to edr file nstcalcenergy = 100 vdwtype = cut-off coulombtype = cut-off pbc = no table-extension = 20.0 nstlist = 100 ns_type = grid rlist = 1.0 rcoulomb = 1.2 rvdw = 1.2 comm-mode = angular comm-grps = system optimize_fft = yes ;heating annealing = single annealing_npoints = 2 annealing_time = 0 3 annealing_temp = 0 300 ld_seed = 8072012 ;temperature coupling is on Tcoupl = berendsen tau_t = 0.01 tc_grps = system ref_t = 0 ;Pressure coupling is off Pcoupl = no ; Generate velocites is on gen_vel = yes gen_temp = 0 gen_seed = 8042012 Thanks, -- Tarak -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
