jaxdem.integrators.langevin#

Langevin Integrator

Classes

Langevin(gamma, k_B, temperature)

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class jaxdem.integrators.langevin.Langevin(gamma: Array, k_B: Array, temperature: Array)#

Bases: LinearIntegrator

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Parameters:

  • gamma (jax.Array) – Friction coefficient.

  • k_B (jax.Array) – Boltzmann constant (set to 1.0 for reduced units).

  • temperature (jax.Array) – Target temperature \(T\).

gamma: Array#
k_B: Array#
temperature: Array#
static step_before_force(state: State, system: System) → tuple[State, System][source]#

TODO: add details

Parameters:

  • state (State) – Current state of the simulation.

  • system (System) – Simulation system configuration.

Returns:

The updated state and system.

Return type:

Tuple[State, System]

static step_after_force(state: State, system: System) → tuple[State, System][source]#

TODO: add details

Parameters:

  • state (State) – Current state of the simulation.

  • system (System) – Simulation system configuration.

Returns:

The updated state and system.

Return type:

Tuple[State, System]