NVT ensemble

Overview

NVT

integration.nvt

GWVV

integration.gwvv

BD

integration.bd

NVT

class integration.nvt(info, group, method, tau, temperature)

Constructor of a NVT thermostat object for a group of particles.

Parameters:

  • info – system information.

  • group – a group of particles.

  • method – thermostat method, the candidates are “nh” for nose hoover.

  • tau – thermostat coupling parameter.

  • temperature – temperature.

setT(float T)

specifies the temperature as a constant value.

setT(Variant vT)

specifies the temperature as a function of time steps.

Example:

inn = pygamd.integration.nvt(info=mst, group=['a'], method="nh", tau=1.0, temperature=1.0)
app.add(inn)

GWVV

class integration.gwvv(info, group)

Constructor of a GWVV thermostat object for a group of particles.

Parameters:

  • info – system information.

  • group – a group of particles.

Example:

inn = pygamd.integration.gwvv(info=mst, group='all')
app.add(inn)

BD

class integration.bd(info, group, temperature)

Constructor of a Brownian Dynamics thermostat object for a group of particles.

Parameters:

  • info – system information.

  • group – a group of particles.

  • temperature – temperature.

setParams(string typ, float gamma)

specifies the gamma parameter for particle type.

Example:

inn = pygamd.integration.bd(info=mst, group="all", temperature=1.0)
app.add(inn)