# REAX potential for CH4 system # ..... units real atom_style charge read_data data.CH4 #read_restart poly.resart.100000 pair_style reax/c NULL pair_coeff * * ffield.reax.ch4 H C neighbor 2 bin neigh_modify every 10 delay 0 check no velocity all create 298.0 19993 dist gaussian sum no rot yes #fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq fix 3 all npt temp 298.0 298.0 100.0 iso 1.0 1.0 100.0 #fix 3 all temp/berendsen 298.0 298.0 100.0 compute reax all pair reax/c #compute myRDF all rdf 100 2 2 #fix 4 all ave/time 1 1 100 c_myRDF file tmp.rdf mode vector thermo_style custom step temp pe ke etotal press vol thermo_modify line one thermo 100 thermo_modify flush yes timestep 0.25 dump 1 all custom 100 dump-reaxrst.data id type x y z dump_modify 1 sort id restart 20000 poly.resart write_restart restart.rst run 100000