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NVT ensemble

Overview

:ref:`nvt` :py:class:`integration.nvt`
:ref:`gwvv` :py:class:`integration.gwvv`
:ref:`bd` :py:class:`integration.bd`

NVT

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

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

   :param info: system information.
   :param group: a group of particles.
   :param method: thermostat method, the candidates are "nh" for nose hoover.
   :param tau: thermostat coupling parameter.
   :param temperature: temperature.

   .. py:function:: setT(float T)

      specifies the temperature as a constant value.

   .. py:function:: 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

.. py:class:: integration.gwvv(info, group)

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

   :param info: system information.
   :param group: a group of particles.

   Example::

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

BD

.. py:class:: integration.bd(info, group, temperature)

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

   :param info: system information.
   :param group: a group of particles.
   :param temperature: temperature.

   .. py:function:: 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)