# hybrid units real dimension 3 boundary p p p atom_style full read_data tips.lamdat neighbor 2.0 bin neigh_modify delay 5 pair_style hybrid lj/cut/coul/long 12.0 11.0 lj/cut/tip4p/long 2 2 1 1 0.1546 12.0 11.0 pair_coeff 1 1 lj/cut/coul/long 0.1238 2.993 pair_coeff 2 2 lj/cut/tip4p/long 0.0000 0.0000 pair_coeff 3 3 lj/cut/tip4p/long 0.1852 3.1589 pair_coeff 4 4 lj/cut/coul/long 0.3070 3.585 pair_coeff 1 2 lj/cut/coul/long 0.0000 0.0000 pair_coeff 1 3 lj/cut/coul/long 0.1514 3.075 pair_coeff 1 4 lj/cut/coul/long 0.1950 3.276 pair_coeff 2 3 lj/cut/tip4p/long 0.0000 0.0000 pair_coeff 2 4 lj/cut/tip4p/long 0.0000 0.0000 pair_coeff 3 4 lj/cut/coul/long 0.2384 3.365 kspace_style pppm/tip4p 1.0e-4 # bond and angle coefficients bond_style harmonic bond_coeff 1 100.0 1.4321 bond_coeff 2 100.0 0.9572 angle_style harmonic angle_coeff 1 300.00 119.5 angle_coeff 2 300.00 104.52 # group definition group all type 1 2 3 4 group wat type 2 3 group so2 type 1 4 ### CREATE INITIAL VELOCITIES AT 298k AND ZERO LINEAR AND ANGULAR MOMENTUM ### velocity all create 250.0 234324 dist gaussian mom yes rot yes # shake all fix 1 all shake 0.0001 20 0 b 1 2 a 1 2 # RUN I: NPT fix 2 all npt temp 250.0 250.0 1000.0 aniso 100.0 100.0 1000.0 # In 'real' unit, the time is in the unit of femtosecond, fs. timestep 1.0 restart 100000 restart.* # OUTPUTSSSS # DCD file dump 1 all dcd 10 npt.dcd dump_modify 1 unwrap yes # XYZ dump 2 all xyz 10 structure.*.xyz dump_modify 2 sort id dump_modify 2 element D H O S # Output frequcency thermo 1000 thermo_style custom step cpu press vol temp etotal pe ke enthalpy evdwl ecoul thermo_modify line one run 100