Dear All, I did the simmulated annealing for a protein where I wanted to increase the temperature from 0 K to 300 K after 300 ps. But after the simulation run I see the temp got increased up to 400 K and so. So can anyone tell me whether I am doing any mistake ? The .mdp file for the run is as follows. The temperature plot has been attached with this mail.
define = -DFLEXIBLE constraints = h-bonds integrator = sd dt = 0.001 ; 1fs nsteps = 300000 ; 300 ps 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 = 0 300 annealing_temp = 0 300 ld_seed = 8072012 ; V-rescale temperature coupling is on Tcoupl = no tau_t = 0.02 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 -- 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
