[gmx-users] simmulated annealing

[tarak karmakar]

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