# Ionic surfactant system: S12S

units           lj
dimension       3
atom_style      full

read_data       data.gauss-diel

pair_style      hybrid/overlay          &
                lj/cut 3.5              &
                lj/cut/coul/long 8.0    &
                gauss/cut 3.4           &
                coul/diel 2.5
pair_modify    shift yes

dielectric      0.4255
kspace_style    pppm 0.0001
kspace_modify   mesh 30 30 30 order 3

bond_style      harmonic
angle_style     harmonic
dihedral_style  opls

pair_coeff  1     1     lj/cut/coul/long 0.5 1.775 3.268        # HG   HG  
pair_coeff  1     1     gauss/cut        0.1 2.549 0.1525           
pair_coeff  1     2     lj/cut           0.31623 1.5329 1.7206  # HG   CM  
pair_coeff  1     3     lj/cut           0.31623 1.5329 1.7206  # HG   CT  
pair_coeff  1     4     lj/cut/coul/long 0.05 1.75 4.375        # HG   CI  
pair_coeff  1     4     gauss/cut        0.2805 1.45 0.112 
pair_coeff  1     4     coul/diel        78. 1.375 0.112 
pair_coeff  2     2     lj/cut           0.2000 1.2910 3.2275   # CM   CM  
pair_coeff  2     3     lj/cut           0.2000 1.2910 3.2275   # CM   CT  
pair_coeff  2     4     lj/cut           0.4472 1.1455 1.28585  # CM   CI  
pair_coeff  3     3     lj/cut           1.95 1.291 3.2275      # CT   CT  
pair_coeff  3     4     lj/cut           0.4472 1.1455 1.28585  # CT   CI  
pair_coeff  4     4     lj/cut/coul/long 1.0 10. 1.12246          # CI   CI 

bond_coeff  1      12650.0000   0.7500 # HG CM FROM TOP
bond_coeff  2      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  3      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  4      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  5      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  6      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  7      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  8      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  9      12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  10     12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  11     12650.0000   0.5000 # CM CM FROM TOP
bond_coeff  12     12650.0000   0.5000 # CM CT FROM TOP

angle_coeff 1           85.7600 109.5000 # HG CM CM FROM TOP
angle_coeff 2           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 3           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 4           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 5           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 6           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 7           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 8           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 9           85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 10          85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 11          85.7600 111.0000 # CM CM CT FROM TOP

dihedral_coeff 1     5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
dihedral_coeff 2     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 3     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 4     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 5     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 6     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 7     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 8     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 9     5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 10    5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP

timestep        0.002  

reset_timestep  0

group           cions type 4
group           sds subtract all cions

velocity        all create 1. 87287 dist gaussian

neighbor        1.5 multi
neigh_modify    exclude molecule sds
neigh_modify    every 5 delay 0 check yes

fix             1 all nve/limit 0.2
fix             2 all langevin 1.0 1.0 0.05 18273

thermo_style    multi
thermo          500

run             2000
