units real atom_style full boundary p p p pair_style lj/cut/coul/long 9.8 9.8 pair_modify tail yes bond_style harmonic angle_style harmonic #dihedral_style opls special_bonds lj/coul 0 0 0.5 kspace_style pppm 1e-5 read_data data.water #read_restart ddrst.rst2 neighbor 3.0 bin neigh_modify every 1 delay 0 check yes group water type 1 2 molecule hho hho.txt offset 0 0 0 0 0 info group log log.test timestep 1.0 fix fixshake all shake 0.0001 20 0 b 1 a 1 fix fixnvt all nvt temp 300.0 300.0 50.0 fix fixmomentum all momentum 1 linear 1 1 1 #fix fixrecenter all recenter INIT INIT INIT fix fixgcmc water gcmc 20 10 0 0 2345 300.0 -5.0 0.5 mol hho maxangle 90 full_energy thermo 20 thermo_style custom step time atoms temp press lx density restart 50 ddrst.rst1 ddrst.rst2 write_data data00 dump dumptrj all atom 100 all.trj dump_modify dumptrj image yes scale yes run 5000000 write_data data99 unfix fixshake unfix fixnvt unfix fixmomentum #unfix fixrecenter unfix fixgcmc undump dumptrj