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)