[gmx-users] simmulated annealing excess temperature........................

[tarak karmakar]

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