Dear Lammps users,
This is a trivial issue, however, critical for my simulation and I do not seem to get it right;
I have 2 types of interactions: shifted/truncated LJ for non-bonded atoms and fene and repulsive LJ for bonded atoms.
I need to set up interactions between 20 polymer chains (within and between chains). Could somebody let tell me if my pair_coeff part of the code wrong? I would like interactions allowing the chain to interact with itself and any other chain without falling apart; my script is below.
Thank you very much for your time!
Anna
units lj
atom_style angle
boundary p p p
neighbor 0.3 bin
neigh_modify every 1 delay 1 check yes
dump 1 all custom 20chains.dump.* id x y z ix iy iz
dump_modify 1 format "d .5f \.5f .5f %d %d %d"
dump_modify 1 sort id
restart 100000 20chains.restart
read_data 20.chains.input
thermo 1000
thermo_style custom step temp epair emol press pxx pyy pzz pxy pxz pyz vol
angle_style cosine
angle_coeff 1 5
angle_coeff 2 5
angle_coeff 3 5
angle_coeff 4 5
angle_coeff 5 5
angle_coeff 6 5
angle_coeff 7 5
angle_coeff 8 5
angle_coeff 9 5
angle_coeff 10 5
angle_coeff 11 5
angle_coeff 12 5
angle_coeff 13 5
angle_coeff 14 5
angle_coeff 15 5
angle_coeff 16 5
angle_coeff 17 5
angle_coeff 18 5
angle_coeff 19 5
angle_coeff 20 5
pair_style lj/cut 1.12246152962189
pair_modify shift yes
pair_coeff 1 1 1.0 1.0
pair_coeff 1 * 1 1
pair_coeff 2 2 1.0 1.0
pair_coeff 2 * 1 1
pair_coeff 3 3 1.0 1.0
pair_coeff 3 * 1 1
pair_coeff 4 4 1.0 1.0
pair_coeff 4 * 1 1
pair_coeff 5 5 1.0 1.0
pair_coeff 5 * 1 1
pair_coeff 6 6 1.0 1.0
pair_coeff 6 * 1 1
pair_coeff 7 7 1.0 1.0
pair_coeff 7 8 1 1
pair_coeff 8 8 1.0 1.0
pair_coeff 8 * 1 1
pair_coeff 9 9 1.0 1.0
pair_coeff 9 * 1 1
pair_coeff 10 10 1.0 1.0
pair_coeff 10 * 1 1
pair_coeff 11 11 1.0 1.0
pair_coeff 11 * 1 1
pair_coeff 12 12 1.0 1.0
pair_coeff 12 * 1 1
pair_coeff 13 13 1.0 1.0
pair_coeff 13 * 1 1
pair_coeff 14 14 1.0 1.0
pair_coeff 14 * 1 1
pair_coeff 15 15 1.0 1.0
pair_coeff 15 * 1 1
pair_coeff 16 16 1.0 1.0
pair_coeff 16 1* 1 1
pair_coeff 17 17 1.0 1.0
pair_coeff 17 * 1 1
pair_coeff 18 18 1.0 1.0
pair_coeff 18 * 1 1
pair_coeff 19 19 1.0 1.0
pair_coeff 19 * 1 1
pair_coeff 20 20 1.0 1.0
pair_coeff 20 * 1 1
bond_style fene
bond_coeff 1 30.0 15.0 1.0 1.0
bond_coeff 2 30.0 15.0 1.0 1.0
bond_coeff 3 30.0 15.0 1.0 1.0
bond_coeff 4 30.0 15.0 1.0 1.0
bond_coeff 5 30.0 15.0 1.0 1.0
bond_coeff 6 30.0 15.0 1.0 1.0
bond_coeff 7 30.0 15.0 1.0 1.0
bond_coeff 8 30.0 15.0 1.0 1.0
bond_coeff 9 30.0 15.0 1.0 1.0
bond_coeff 10 30.0 15.0 1.0 1.0
bond_coeff 11 30.0 15.0 1.0 1.0
bond_coeff 12 30.0 15.0 1.0 1.0
bond_coeff 13 30.0 15.0 1.0 1.0
bond_coeff 14 30.0 15.0 1.0 1.0
bond_coeff 15 30.0 15.0 1.0 1.0
bond_coeff 16 30.0 15.0 1.0 1.0
bond_coeff 17 30.0 15.0 1.0 1.0
bond_coeff 18 30.0 15.0 1.0 1.0
bond_coeff 19 30.0 15.0 1.0 1.0
bond_coeff 20 30.0 15.0 1.0 1.0
special_bonds fene
group all type 1
fix 1 all nve
fix 2 all indent 10.0 sphere 0.0 0.0 0.0 70 units box side in
fix 3 all langevin 1.0 1.0 2.0 424242
timestep 0.012
reset_timestep 0
run 50000000