Langevin Dynamics [ld]¶
This section sets the option for the Langevin Dynamics.
Integrators¶
Currently two different integrators are implemented, which are specified with the type option:
- type: string
the integrator to use
The available options are “bussi-parinello” and “overdamped”.
The Bussi-Parinello option uses the algorithm and the thermostat described by Bussi and Parinello [4].
The respective Langevin equation is
The update rule for the overdamped integrator is a Euler-Maruyama scheme [5] given by the simpler equation that was e.g. used in [6]:
Options¶
- timestep: float
integration time step in dimensionless units
- n_steps: int
number of time steps the simulation should run
- seed: int, optional
starting seed for the random number generator of the noise term
- kt: float, required only for bussi-parinello
thermal energy of the simulation in energy units (\(k_B T = \beta^{-1}\))
- friction: float, required only for bussi-parinello
friction parameter \(\gamma\)
Example¶
[ld]
type: bussi-parinello
timestep: 0.005
kt: 1.0
friction: 10.0
n_steps: 10000