log pss_dimer.log units real timestep 1 dimension 3 atom_style full boundary p p p neighbor 2.0 bin neigh_modify every 1 delay 0 check yes special_bonds amber bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style harmonic pair_style lj/cut/coul/long 15.0 read_data pss_dimer_nowater.dat kspace_style ewald 1.0e-6 dump pssdump all custom 10000 pss_dimer.dump id type x y z ix iy iz mol dump traj all dcd 10000 pss_dimer.dcd thermo_style custom step temp press vol density pe ke etotal enthalpy fmax fnorm thermo_modify flush yes thermo 1000 restart 1000 pss_npt.restart fix NPT all npt temp 300 300 100.0 iso 1.0 1.0 1000.0 run 10000000