NoseHoover (NVT Ensemble)¶
Custom Nose-Hoover NVT thermostat based on ASE.
This code was originally written by Jonathan Mailoa based on these notes:
It was then adapted by Simon Batzner to be used within ASE. Parts of the overall outline of the class are also based on the Langevin class in ASE.
-
class
flare.ase.nosehoover.NoseHoover(atoms, timestep, temperature, nvt_q, trajectory=None, logfile=None, loginterval=1, append_trajectory=False)¶ Nose-Hoover (constant N, V, T) molecular dynamics.
Usage: NoseHoover(atoms, dt, temperature)
- atoms
- The list of atoms.
- timestep
- The time step.
- temperature
- Target temperature of the MD run in [K * units.kB]
- nvt_q
- Q in the Nose-Hoover equations
Example Usage:
- nvt_dyn = NoseHoover(
- atoms=atoms, timestep=0.5 * units.fs, temperature=300. * units.kB, nvt_q=334.
)
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step()¶ Perform a MD step.