#PSS with Ewald in an NPT ensemble with Nose Hoover Thermostat and spc water units real atom_style full dimension 3 boundary p p p pair_style lj/cut/coul/long 10.0 10.0 pair_modify shift no mix arithmetic bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 kspace_modify mesh 32 32 32 order 5 read_data Water.date neighbor 2.0 bin neigh_modify every 1 delay 5 check yes exclude none page 100000 one 10000 timestep 1.0 thermo 50 thermo_style multi thermo_modify norm no flush yes # assign special bonds special_bonds 0.0 0.0 0.0 # assign SHAKE fixes fix 1 all shake 0.001 3 0 b 1 a 1 #NPT Thermostat by Nose-Hoover fix 2 all npt 300.0 300.0 100.0 xyz 1.0 1.0 100.0 dump 1 all atom 5000 Water.atom dump_modify 1 image no scale yes flush yes restart 5000 Water.restart1 Water.restart2 run 200000 upto