# coarse grained SDS surfactant monolayer

units           real
dimension       3
atom_style      full
processors  * * 1

read_data       data.sdk-coul

pair_style hybrid/overlay  lj/sdk 15.0  coul/long 25.0
bond_style      harmonic
angle_style     sdk
special_bonds   lj/coul 0.0 0.0 1.0

mass   1      96.0576 # SO4
mass   2      42.0804 # CM
mass   3      43.0883 # CT
mass   4      77.0342 # SOD
mass   5      54.0460 # W

pair_coeff  1     1    coul/long # SO4  SO4 
pair_coeff  1     4    coul/long # SO4  SOD 
pair_coeff  4     4    coul/long # SOD  SOD 
pair_coeff  1     1    lj/sdk  lj9_6  0.7000 4.3210 # SO4  SO4 
pair_coeff  1     2    lj/sdk  lj9_6  0.3830 4.4135 # SO4  CM  
pair_coeff  1     3    lj/sdk  lj9_6  0.4050 4.4530 # SO4  CT  
pair_coeff  1     4    lj/sdk  lj12_4 1.1000 4.1000 # SO4  SOD 
pair_coeff  1     5    lj/sdk  lj12_4 1.1000 4.1000 # SO4  W   
pair_coeff  2     2    lj/sdk  lj9_6  0.4200 4.5060 # CM   CM  
pair_coeff  2     3    lj/sdk  lj9_6  0.4440 4.5455 # CT   CM  
pair_coeff  2     4    lj/sdk  lj12_4 0.3400 4.4385 # SOD  CM  
pair_coeff  2     5    lj/sdk  lj12_4 0.3400 4.4385 # W    CM  
pair_coeff  3     3    lj/sdk  lj9_6  0.4690 4.5850 # CT   CT  
pair_coeff  3     4    lj/sdk  lj12_4 0.3600 4.4780 # SOD  CT  
pair_coeff  3     5    lj/sdk  lj12_4 0.3600 4.4780 # W    CT  
pair_coeff  4     4    lj/sdk  lj12_4 0.3500 4.3710 # SOD  SOD 
pair_coeff  4     5    lj/sdk  lj12_4 0.8950 4.3710 # SOD  W   
pair_coeff  5     5    lj/sdk  lj12_4 0.8950 4.3710 # W    W   

bond_coeff  1       11.0000   3.6300 # SO4 CM
bond_coeff  2        6.1600   3.6400 # CM CM
bond_coeff  3        6.1600   3.6500 # CM CT

angle_coeff 1        1.1000 178.0000 # SO4 CM CM
angle_coeff 2        1.1900 173.0000 # CM CM CM
angle_coeff 3        1.1900 175.0000 # CM CM CT

group charged   type 1 4
atom_modify     first charged

kspace_style    pppm/cg 0.00001
kspace_modify   order 3 

comm_modify     mode multi
neighbor        2.0 multi
neigh_modify    delay 4 every 2 check yes

timestep        10.0

fix             1 all nvt temp 310.0 310.0 100.0

thermo          10

run              100