Dear all
When i use langevin thermostat as follow:
units real
neigh_modify delay 2 every 1
atom_style full
bond_style harmonic
angle_style charmm
pair_style lj/charmm/coul/long 9 10
pair_modify mix arithmetic
kspace_style pppm 1e-4
read_data solvate.data
pair_coeff 1 1 0.046 0.4000135 0.046 0.4000135
pair_coeff 2 2 0.1521 3.150574 0.1521 3.150574
pair_coeff 1 2 0.0836 1.7753 0.0836 1.7753
minimize 1e-10 1e-16 100000 1000000
special_bonds charmm
fix 1 all shake 1e-6 500 0 m 1.0 a 1
fix 2 all langevin 200.0 300.0 900 655465
velocity all create 300.0 12345678 dist uniform
thermo 100
thermo_style custom step temp press vol ke
Then all thermo_styles remain unchanged?
Memory usage per processor = 3.35564 Mbytes
Step Temp Press Volume KinEng
521 300 -522506.99 11946.435 646.5377
600 300 -262456.22 11946.435 646.5377
700 300 -262456.22 11946.435 646.5377
800 300 -262456.22 11946.435 646.5377
900 300 -262456.22 11946.435 646.5377
1000 300 -262456.22 11946.435 646.5377
…
39600 300 -262456.22 11946.435 646.5377
39700 300 -262456.22 11946.435 646.5377
39800 300 -262456.22 11946.435 646.5377
39900 300 -262456.22 11946.435 646.5377
40000 300 -262456.22 11946.435 646.5377
…
Thanks a lot.
Yasti