nvt Class Reference

---

Detailed Description

NVT Integration via the Nosé-Hoover thermostat.

integrate.nvt performs constant volume, constant temperature simulations using the standard Nosé-Hoover thermostat.

Public Member Functions
def	__init__
	Specifies the NVT integrator.
def	set_params
	Changes parameters of an existing integrator.

---

Member Function Documentation

def __init__	(		self,
			dt,
			T,
			tau
	)

Specifies the NVT integrator.

Parameters:

	dt	Each time step of the simulation run() will advance the real time of the system forward by dt
	T	Temperature set point for the Nosé-Hoover thermostat
	tau	Coupling constant for the Nosé-Hoover thermostat.

is related to the Nosé mass by

where is the number of degrees of freedom, and is the temperature set point (T above).

Examples:

 integrate.nvt(dt=0.005, T=1.0, tau=0.5)
 integrator = integrate.nvt(tau=1.0, dt=5e-3, T=0.65)

def set_params	(		self,
			dt = None,
			T = None,
			tau = None
	)

Changes parameters of an existing integrator.

Parameters:

	dt	New time step delta (if set)
	T	New temperature (if set)
	tau	New coupling constant (if set)

To change the parameters of an existing integrator, you must save it in a variable when it is specified, like so:

 integrator = integrate.nvt(tau=1.0, dt=5e-3, T=0.65)

Examples:

 integrator.set_params(dt=0.007)
 integrator.set_params(tau=0.6)
 integrator.set_params(dt=3e-3, T=2.0)