# xyz file for 480:240 ratio of Epon862 : DETDA units real dimension 3 boundary p p f atom_style molecular neighbor 5.0 bin neigh_modify every 10 delay 20 one 4000 page 250000 echo screen #AMBER potentials bond_style harmonic angle_style harmonic dihedral_style opls pair_style lj/cut/opt 10.0 pair_modify mix arithmetic read_data finalsystem.nvt01.xyz group graphite id > 15936 group epoxy id <= 15936 #initial velocities compute 1 all temp compute 2 all pe compute 3 all ke/atom velocity epoxy create 300.0 300.0 #fixes fix 1 graphite setforce 0.0 0.0 0.0 fix 2 epoxy nvt 300.0 300.0 10.0 #run timestep 0.2 thermo 100 thermo_style custom step temp press pe ke etotal evdwl ebond eangle edihed emol dump ratio all xyz 50000 dump.fs.nvt01.xyz run 500000