## Initialization units real dimension 3 boundary p p p atom_style full processors * * * pair_style lj/cut/coul/long 10 pair_modify mix arithmetic bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style cvff special_bonds lj/coul 0 0 1 kspace_style ewald 0.0001 neighbor 0.2 bin neigh_modify delay 0 every 5 check yes read_data Initial.data timestep 1.0 thermo 100 thermo_style custom step vol temp press ke pe evdwl ecoul elong ebond eangle log none ## Group group MMT type <> 1 8 group Na type 9 20 group PAA type <> 10 19 ## Setting velocity all create 5 888888 mom yes rot yes dist gaussian loop geom velocity MMT set 0 0 0 fix 1 MMT setforce 0 0 0 min_style sd minimize 1.0e-15 1.0e-15 10000 100000 fix 2 all shake 0.0001 10 0 b 4 5 10 11 ## NVT fix 3 all nvt temp 5 300 100 run 10000 unfix 3 reset_timestep 0 fix 4 all nvt temp 300 300 100 ## Output dump 1 all custom 100 All_Equ.dump id type x y z dump 2 PAA custom 100 PAA_Equ.dump id type xu yu zu dump 3 Na custom 100 Na_Equ.dump id type x y z dump_modify 1 sort id dump_modify 2 sort id dump_modify 3 sort id run 100000 write_data PAAS_MMT_Dry.data