## Initialization units real dimension 3 boundary p p p atom_style full processors * * * pair_style lj/cut/coul/long 9 pair_modify mix arithmetic bond_style harmonic read_data Test1.data angle_style table linear 181 angle_coeff 1 TableAngle_1.dat Test1 angle_coeff 2 TableAngle_1.dat Test1 angle_coeff 3 TableAngle_1.dat Test1 angle_coeff 4 TableAngle_1.dat Test1 kspace_style ewald 0.0001 neighbor 0.2 bin neigh_modify delay 0 every 5 check yes timestep 1.0 thermo 1 thermo_style custom step temp press ke pe evdwl ecoul elong ebond eangle log none group Test id 342 343 344 ## Group group Ow type 9 group Hw type 10 group Cs type 11 group Water union Ow Hw group MMT subtract all Water Cs fix 1 all nvt temp 300 300 100 compute Potential all pe/atom dump 1 Test custom 1 Test1.dump id type x y z c_Potential run 1