# water droplet

atom_style     full
units          real
boundary       p p f

read_data      WaterCNT.dat

bond_style     harmonic
angle_style    harmonic
pair_style     hybrid lj/cut/coul/long 10.0 20.0 tersoff

group          water type 1 2
group          cnt type 3 4 5 6

pair_coeff     *  * tersoff c.tersoff.real NULL NULL C C C C
               
pair_coeff     1  1 lj/cut/coul/long 0.10200 3.15070  # OW_OW  , Lammps, Howto Sec
pair_coeff     1  2 lj/cut/coul/long 0.00000 0.00000  # OW_HW  , Lammps, Howto Sec
pair_coeff     2  2 lj/cut/coul/long 0.00000 0.00000  # HW_HW  , Lammps, Howto Sec
               
pair_coeff     1  3 lj/cut/coul/long 0.10485 3.19000  # OW_C   , NanoLett_3_1013
pair_coeff     1  4 lj/cut/coul/long 0.10485 3.19000  # OW_C   , NanoLett_3_1013
pair_coeff     1  5 lj/cut/coul/long 0.10485 3.19000  # OW_C   , NanoLett_3_1013
pair_coeff     1  6 lj/cut/coul/long 0.10485 3.19000  # OW_C   , NanoLett_3_1013
               
pair_coeff     2  3 lj/cut/coul/long 0.10485 3.19000  # HW_C   , NanoLett_3_1013
pair_coeff     2  4 lj/cut/coul/long 0.10485 3.19000  # HW_C   , NanoLett_3_1013
pair_coeff     2  5 lj/cut/coul/long 0.10485 3.19000  # HW_C   , NanoLett_3_1013
pair_coeff     2  6 lj/cut/coul/long 0.10485 3.19000  # HW_C   , NanoLett_3_1013
               
pair_coeff     3  4 lj/cut/coul/long 0.08600 3.40000  # C_C, Nature_414_188
pair_coeff     3  5 lj/cut/coul/long 0.08600 3.40000  # C_C, Nature_414_188
pair_coeff     3  6 lj/cut/coul/long 0.08600 3.40000  # C_C, Nature_414_188
pair_coeff     4  5 lj/cut/coul/long 0.08600 3.40000  # C_C, Nature_414_188
pair_coeff     4  6 lj/cut/coul/long 0.08600 3.40000  # C_C, Nature_414_188
pair_coeff     5  6 lj/cut/coul/long 0.08600 3.40000  # C_C, Nature_414_188
               
bond_coeff     1 450 0.9572
angle_coeff    1 55 104.52

kspace_style   pppm 1.0e-4
kspace_modify  mesh 24 24 36 slab 3.0
               

neighbor      0.3 bin
neigh_modify  every 1 delay 5 one 4000 check yes               
velocity       all create 300.0 12345
               
thermo         10
thermo_style   custom temp pe etotal evdwl ecoul press pxx pyy pzz
               
fix            1 water shake 0.0001 20 100  b 1 a 1
fix            2 all nvt 300.0 300.0 10.0 drag 0.5
fix            3 water addforce 0 0 -2.15e-1
fix            4 cnt recenter INIT INIT INIT units box

timestep       0.1
dump           1 all atom 100 InitEqui11.lammpstrj
run            10000

undump         1
timestep       1.0
dump           1 all atom 100 InitEqui12.lammpstrj
run            10000