Hi everyone,
I am running a coarse-grained system where I have 20 molecules and I want to heat the system slowly up to 200 K for 10 K. In the middle of my simulation, 1 of the molecules moves really fast and the others just vibrates. They almost like frozen. The script is below. Is there something wrong with my script.
units real
atom_style full
bond_style harmonic
angle_style harmonic
improper_style harmonic
pair_style hybrid/overlay soft 10.0 coul/debye 0.124 50.0 lj/cut 100.0
read_data data.txt
pair_coeff 1 1 soft 10.0 5.3
pair_coeff 1 1 coul/debye 50.0
pair_coeff 2 2 soft 10.0 12.0
pair_coeff 1 2 soft 10.0 7.5
pair_coeff 1 3 soft 100.0 5.0
pair_coeff 1 3 coul/debye 50.0
pair_coeff 1 4 soft 100.0 5.0
pair_coeff 1 5 soft 100.0 15.0
pair_coeff 1 6 soft 100.0 15.0
pair_coeff 1 7 soft 100.0 15.0
pair_coeff 2 3 soft 100.0 6.9
pair_coeff 2 4 soft 100.0 6.9
pair_coeff 2 5 soft 100.0 12.5
pair_coeff 2 6 soft 100.0 12.5
pair_coeff 2 7 soft 100.0 12.5
pair_coeff 3 3 soft 100.0 4.5
pair_coeff 3 3 coul/debye 50.0
pair_coeff 3 4 soft 100.0 4.5
pair_coeff 3 5 soft 100.0 12.5
pair_coeff 3 6 soft 100.0 12.5
pair_coeff 3 7 soft 100.0 12.5
pair_coeff 4 4 soft 100.0 4.5
pair_coeff 4 5 soft 100.0 12.5
pair_coeff 4 6 soft 100.0 12.5
pair_coeff 4 7 soft 100.0 12.5
pair_coeff 5 5 soft 100.0 16.0
pair_coeff 5 6 soft 100.0 16.0
pair_coeff 5 7 soft 100.0 16.0
pair_coeff 6 6 lj/cut 2.0 16.0 100.0
pair_coeff 6 7 soft 100.0 16.0
pair_coeff 7 7 lj/cut 2.0 16.0 100.0
neigh_modify delay 0
neigh_modify exclude type 2 2
dielectric 78.4
timestep 100.0
thermo_style multi
thermo 1000
thermo_modify flush yes
neigh_modify one 5000
neigh_modify page 1000000
velocity all create 10.0 4928459 dist gaussian
fix 1 all nvt temp 10.0 200.0 100.0
dump 1 all dcd 1000 dump_test.dcd
restart 1000000 tmp.restart
min_style cg
minimize 1.0e-4 0.001 10000 1000000
run 2000000 upto