9.2. Run MD with LAMMPS
Running an MD simulation with LAMMPS is simpler. In the LAMMPS input file, one needs to specify the pair style as follows
pair_style deepmd graph.pb pair_coeff * * O H
graph.pb is the file name of the frozen model.
pair_coeff maps atom names (
O H) with LAMMPS atom types (integers from 1 to Ntypes, i.e.