Calculation of the VDoS should be added to the example workflows alongside the RDF validation, e.g. using aml.score.vdos.run_vdos_test, with the velocity dump from LAMMPS as an input.
Note: It is likely to be necessary to use our dump as both the "reference" and "test" trajectories, as we do not typically have the reference velocities.
Calculation of the VDoS should be added to the example workflows alongside the RDF validation, e.g. using
aml.score.vdos.run_vdos_test, with the velocity dump from LAMMPS as an input.Note: It is likely to be necessary to use our dump as both the "reference" and "test" trajectories, as we do not typically have the reference velocities.