torch_sim.models.electrostaticsΒΆ

Electrostatics models: DSF, Ewald, and PME.

Wraps the nvalchemiops Warp-accelerated electrostatics implementations as ModelInterface subclasses, with full PBC, stress (virial), and batched system support. Per-atom partial charges are read from state.partial_charges (a SimState atom extra).

Classes

DSFCoulombModel

Damped Shifted Force electrostatics as a ModelInterface.

EwaldModel

Classical Ewald summation as a ModelInterface.

PMEModel

Particle Mesh Ewald electrostatics as a ModelInterface.

TYPE_CHECKING

bool(x) -> bool