# (1) Initialization units real dimension 3 boundary p p p newton on atom_style full processors 3 4 4 kspace_style pppm/tip4p 1.0e-4 pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 10.0 pair_modify mix geometric tail yes bond_style harmonic angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 neighbor 2.0 bin # (2) Atom definition read_data Tip4p_MeOH_20wt.data variable T equal 300 variable Press equal 1 # (4) Output Style thermo_style custom step temp press pe ke etotal enthalpy evdwl etail ecoul elong emol vol density cella cellb cellc pxx pyy pzz pxy pxz pyz thermo 100 thermo_modify norm no flush yes # (4) Berendsen Equilibration dump 1 all atom 10000 NVT_${T}k.pos dump_modify 1 image yes scale yes flush yes dump_modify 1 sort id reset_timestep 0 timestep 1.0 velocity all create ${T} 4928459 mom yes rot yes dist gaussian fix 1 all shake 0.0001 200 0 b 1 2 3 a 1 fix 2 all nve fix 3 all temp/berendsen ${T} ${T} 100.0 fix 4 all recenter INIT INIT INIT run 500000 undump 1 unfix 1 unfix 2 unfix 3 unfix 4 # (5) NPT Equilibration #dump 1 all atom 10000 NPT_iso_${T}k_${Press}.pos #dump_modify 1 image yes scale yes flush yes #dump_modify 1 sort id #reset_timestep 0 #timestep 1.0 #fix 1 all shake 0.0001 200 0 b 1 2 3 a 1 #fix 2 all npt temp ${T} ${T} 100.0 iso ${Press} ${Press} 1000.0 #fix 3 all recenter INIT INIT INIT #run 500000 #undump 1 #unfix 1 #unfix 2 #unfix 3 # (5) NPT Equilibration dump 1 all atom 10000 NPT_aniso_${T}k_${Press}.pos dump_modify 1 image yes scale yes flush yes dump_modify 1 sort id reset_timestep 0 timestep 0.5 fix 1 all shake 0.0001 200 0 b 1 2 3 a 1 fix 2 all npt temp ${T} ${T} 200.0 aniso ${Press} ${Press} 2000.0 fix 3 all recenter INIT INIT INIT run 3000000 undump 1 unfix 1 unfix 2 unfix 3