################### units real atom_style full boundary p p p pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 14 pair_modify mix arithmetic kspace_style pppm/tip4p 0.0001 bond_style harmonic angle_style harmonic region box block 0 32 0 32 00 56 #box region water block 0 32 0 32 00 36 #water region co2 block 0 32 0 32 40 52 #CO2 create_box 4 box bond/types 2 angle/types 2 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 lattice bcc 4 molecule 1 water.txt molecule 2 CO2.txt create_atoms 0 region water mol 1 123531 units box create_atoms 0 region co2 mol 2 123531 units box pair_coeff 1 1 0.18520 3.15890 # O pair_coeff 2 2 0.00000 0.00000 # h bond_coeff 1 0 0.9572 angle_coeff 1 0 104.52 ##CO2##################################################### pair_coeff 3 3 0.053649 2.8 pair_coeff 4 4 0.156973 3.05 bond_coeff 2 0 1.16 angle_coeff 2 0 180 ########################################################### mass 1 15.9994 mass 2 1.007970 mass 3 12.0107 mass 4 15.9994 group h2o type 1 2 group co2 type 3 4 neighbor 2.0 bin neigh_modify every 1 delay 10 check yes velocity all create 300 54654 fix 1 co2 rigid molecule fix 3 h2o shake 0.0001 20 0 b 1 a 1 fix 5 h2o nve #fix 15 all press/berendsen z 10 10 1 fix 6 all langevin 298 298 10 6546 timestep 0.1 thermo_style custom step temp press etotal vol density thermo 100 run 100 timestep 1 run 100 ###################################################### unfix 5 unfix 6 unfix 1 timestep 1 fix 14 all momentum 500 linear 1 1 1 angular fix 15 all press/berendsen z 173 173 1000000 fix 12 h2o nvt temp 298 298 100 #z 173 173 10000 fix 13 co2 rigid/nvt/small molecule temp 298 298 100 #z 173 173 1000 dilate all dump 10 all custom 1000 npt.lammpstrj id mol type x y z dump_modify 10 sort id restart 2000 npt.restart npt.restart run 50000000