dimension 3 boundary p p p units real atom_style full bond_style harmonic angle_style harmonic pair_style lj/cut/tip4p/long 1 2 1 1 0.15 10.0 kspace_style pppm/tip4p 1.0e-5 #------------------------------------------------------- read_data Data-Water-Only.txt #--------------------------------------------------------- pair_coeff 1 1 0.155 3.1536 pair_coeff 2 2 0. 0. pair_coeff 1 2 0. 0. pair_modify table 0 bond_coeff 1 0.0 0.9572 angle_coeff 1 0.0 104.52 group water type 1 2 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes velocity water create 298.15 34239 fix shakewater water shake 1.0e-4 200 0 b 1 a 1 fix constnvt water nvt temp 298.15 300.0 100.0 compute Twater water temp compute Pwater all pressure Twater dump dumpwater all custom 200 Dump-file id type x y z vx vy vz thermo 100 thermo_style custom temp press thermo_modify flush yes #------------------------------------------------------------------------ timestep 0.1 run 10000