md.calculators.LJCalculator

class md.calculators.LJCalculator(*args: Any, **kwargs: Any)[source]

Lennard Jones potential calculator. Primarily used for testing barostats and thermostats.

Parameters:

  • r_equilibrium (float) – equilibrium distance in position units

  • well_depth (float) – depth of the Lennard-Jones potential in energy units.

  • force_key (str) – String indicating the entry corresponding to the molecular forces

  • energy_unit (float, float) – Conversion factor converting the energies returned by the used model back to internal MD units.

  • position_unit (float, float) – Conversion factor for converting the system positions to the units required by the model.

  • neighbor_list (schnetpack.md.neighbor_list.MDNeighborList) – Neighbor list object for determining which interatomic distances should be computed.

  • energy_key (str, optional) – If provided, label is used to store the energies returned by the model to the system.

  • stress_key (str, optional) – If provided, label is used to store the stress returned by the model to the system (required for constant pressure simulations).

  • property_conversion (dict(float)) – Optional dictionary of conversion factors for other properties predicted by the model. Only changes the units used for logging the various outputs.

  • healing_length (float) – Healing length used for the cutoff potential.