# REAX potential for RDX system # this run is equivalent to GRASP testreax units real atom_style charge read_data data.rdx_2x2x2 pair_style reax 10.0 1.0e-6 pair_coeff * * ffield.reax 1 2 3 4 neighbor 2.5 bin neigh_modify every 10 delay 0 check no # Defining regions within the solid #group all region box # Minimizing the PE of atoms using a steepest descent method min_style sd minimize 1e-6 1.0e-8 100 1000 # Carrying out the NPT simulation fix 1 all npt temp 50.0 300.0 500.0 iso 0.0 0.0 1000.0 drag 0.1 timestep 0.1 dump 0 all xyz 100 rdx_2x2x2.xyz thermo_style custom step temp press vol pe ke etotal lx ly lz thermo 100 thermo_modify format float %15.14g restart 1000 restart1 restart2 run 1000000 unfix 1 fix 2 all npt temp 300.0 300.0 500.0 iso 0.0 0.0 1000.0 drag 0.1 timestep 0.1 run 2000000