lammps/bench/POTENTIALS/in.reaxc

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# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
units real
atom_style charge
read_data data.reax
replicate 7 8 10
velocity all create 300.0 9999
pair_style reax/c NULL
pair_coeff * * ffield.reax C H O N
timestep 0.1
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
thermo_style custom step temp ke pe pxx pyy pzz etotal
run 100