units real atom_style charge read_data data.Rbasal_water_768 pair_style reax/c NULL #lmp_control pair_coeff * * ffield.reax.BNOH B H N O neighbor 2 bin neigh_modify every 1 delay 0 check yes thermo_style custom step etotal pe lx ly lz pxx pyy pzz press temp thermo 1 group BN type 1 3 group W type 2 4 velocity W create 300.0 427006 rot yes mom yes dist gaussian fix 1 W nvt temp 300.0 300.0 100 tchain 3 fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq fix 3 all reax/c/bonds 1000 bonds.basal fix 4 all reax/c/species 2 6 100 species.basal element B H N O position 1000 pos.basal timestep 0.5 dump num1 all custom 100 dump.basal id type q x y z dump_modify num1 sort id run 200000