# pp-water simulation boundary p p p units real atom_style full bond_style hybrid class2 harmonic angle_style hybrid class2 harmonic dihedral_style class2 improper_style class2 pair_style hybrid lj/class2/coul/long 10 lj/cut/coul/long 8 pair_modify shift yes mix geometric newton on read_data PP-Water.data group ox type 9 group hy type 10 group water type 9 10 set group ox charge -0.830 set group hy charge 0.415 kspace_style pppm 1e-4 special_bonds amber neighbor 1 bin neigh_modify delay 0 every 1 check yes page 1000000 #comm_modify mode single cutoff 10 vel yes communicate multi cutoff 10 vel yes velocity all create 280.0 492869 mom yes rot yes dist gaussian minimize 1.0e-06 1.0e-06 100000 100000 fix sh all shake 0.000001 1000 0 b 13 a 28 fix Eq all nvt temp 280 280 10 tchain 1 dump Eq1 all xyz 500 dump.xyz thermo 200 thermo_style custom step temp press vol etotal ke pe evdwl ecoul elong thermo_modify lost warn flush yes timestep 0.1 restart 500000 restart-eq1.* run 2000000