Dear all
I am simulating a coarse grained p3ht:pcbm system adapted from avaliable literature. In that paper the timestep used is 10 fs, when i am doing the same i can not go beyond 2 fs at any point of time. Please if any body having any suggestions, it would be glad.
My input script is :
units real
atom_style molecular
boundary p p p
read_data data.lammps
velocity all create 423 87287
group poly type 1
group nano type 2
pair_style soft 10
pair_coeff 1 1 4.95
pair_coeff 2 2 9.35
pair_coeff 1 2 7.15
bond_style harmonic
bond_coeff 1 108.095 3.82
angle_style harmonic
angle_coeff 1 65.125 151.833
dihedral_style opls
dihedral_coeff 1 0.56 -1.08 0.28 0
min_style cg
minimize 1.0e-6 1.0e-6 100000 1000000
variable prefactor equal ramp(0,30)
fix 3 all adapt 1 pair soft a * * v_prefactor
neighbor 2.0 bin
neigh_modify every 10 delay 0 check no
fix 1 all langevin 423.0 423.0 1000.0 48279
fix 2 all nve
fix 5 all recenter 0 0 0 units box
thermo 10000
thermo_style custom step temp epair pe etotal press vol
timestep 2
run 100000
unfix 3
pair_style lj/cut 25
pair_coeff 1 1 0.26 4.95 12.375
pair_coeff 2 2 1.61 9.35 23.375
pair_coeff 1 2 0.45 7.15 17.875
pair_modify tail yes
min_style cg
minimize 1.0e-6 1.0e-6 100000 1000000
write_restart restart.min
timestep 1
run_style verlet
run 50000
equilibration
unfix 1
unfix 2
unfix 5
reset_timestep 0
pair_style lj/cut 25
pair_coeff 1 1 0.26 4.95 12.375
pair_coeff 2 2 1.61 9.35 23.375
pair_coeff 1 2 0.45 7.15 17.875
pair_modify tail yes
dump 1 poly custom 2000000 poly.lammpstrj id mol type xu yu zu
dump_modify 1 sort id
dump 2 nano custom 2000000 nano.lammpstrj id mol type xu yu zu
dump_modify 2 sort id
fix 1 all npt temp 423.0 423.0 100.0 iso 1 1 1000
fix 5 all recenter 0 0 0 units box
timestep 1.5
restart 5000000 eq
run 100000000