torch_sim.integrators.md

Core molecular dynamics state and operations.

Module Attributes

SUZUKI_YOSHIDA_WEIGHTS

Suzuki-Yoshida composition weights for higher-order symplectic integrators.

Functions

calculate_momenta	Initialize particle momenta based on temperature.
construct_nose_hoover_chain	Creates functions to simulate a Nose-Hoover Chain thermostat.
momentum_step	Update particle momenta using current forces.
position_step	Update particle positions using current velocities.
velocity_verlet	Perform one complete velocity Verlet integration step.

Classes

MDState	State information for molecular dynamics simulations.
NoseHooverChain	State information for a Nose-Hoover chain thermostat.
NoseHooverChainFns	Collection of functions for operating on a Nose-Hoover chain.