Custom Integrators

Overview

plugin_muMC.integrate.nptstochastic	A NPT integrator using stochastic velocity rescaling for thermostatting and a Nosé-Hoover-Langevin barostat for pressure control.
plugin_muMC.integrate.nphstochastic	NPH variant using a Nosé-Hoover-Langevin barostat for pressure control.

Details

class plugin_muMC.integrate.nphstochastic(**params)

Bases: plugin_muMC.integrate.nptstochastic

NPH variant using a Nosé-Hoover-Langevin barostat for pressure control.

The gamma parameter controls the barostat friction. Otherwise functionally indentical to usual nph integrators (see py:mod:hoomd.integrate.nph)

Parameters

gamma (float) – Friction of the langevin barostat control

class plugin_muMC.integrate.nptstochastic(group, kT=None, tau=None, S=None, P=None, tauP=None, couple='xyz', x=True, y=True, z=True, xy=False, xz=False, yz=False, all=False, rescale_all=None, gamma=None, seed=1, nph=False)

Bases: plugin_muMC.integrate._integration_method

A NPT integrator using stochastic velocity rescaling for thermostatting and a Nosé-Hoover-Langevin barostat for pressure control. The gamma parameter is the barostat friction. Otherwise, this is functionally identical to default NPT integrators (see py:mod:hoomd.integrate.npt for details).

Parameters

gamma (float) – Friction constant in the langevin barostat