IntegratorSettings

pydantic model openfe.protocols.settings.IntegratorSettings

Settings for the LangevinSplittingDynamicsMove integrator

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

field timestep = <Quantity(4, 'femtosecond')>

Size of the simulation timestep. Default 4 * unit.femtosecond.

field collision_rate = <Quantity(1.0, '1 / picosecond')>

Collision frequency. Default 1.0 / unit.pisecond.

field n_steps = <Quantity(250, 'timestep')>

Number of integration timesteps between each time the MCMC move is applied. Default 250 * unit.timestep.

field reassign_velocities = False

If True, velocities are reassigned from the Maxwell-Boltzmann distribution at the beginning of move. Default False.

field n_restart_attempts = 20

Number of attempts to restart from Context if there are NaNs in the energies after integration. Default 20.

field constraint_tolerance = 1e-06

Tolerance for the constraint solver. Default 1e-6.

field barostat_frequency = <Quantity(25, 'timestep')>

Frequency at which volume scaling changes should be attempted. Default 25 * unit.timestep.