Isokinetic Thermostat

Overview

The FixNVTRescale permits rescaling of the velocities every applyEvery turn in the simulation for maintaining the temperature at some specified set point T. Temperature set points may be specified as a constant float value, as a list of temperatures with associated time intervals, or as a python function.

Constructor

An isokinetic thermostat may be instantiated using any of the following constructors:

FixNVTRescale(state,handle,groupHandle,temp,applyEvery)
FixNVTRescale(state,handle,groupHandle,tempFunc,applyEvery)
FixNVTRescale(state,handle,groupHandle,intervals,temps,applyEvery)

Arguments

state

The simulation State to which this fix is applied.

handle

The name for this fix. String type.

groupHandle

The group of atoms to which this fix is applied. String type.

temp

The temperature to which the kinetic energy will be rescaled. Float type.

applyEvery

The number of turns to elapse between applications of this fix. Integer type.

tempFunc

The function specifying the set point temperatures throughout the simulation to which the kinetic energy will be rescaled. Python function.

intervals

A list of fractions through the current run for the corresponding list of temperature set points. List of floats.

temps

A list of temperature set points to be used throughout the simulation. List of floats.

Python Member Functions

This Fix contains no python member functions.

Examples

# create a simulation state to which we will apply the fix
state = State()

# make an instance of the fix; T = 250.0 K, applyEvery = 7
fixNVT = fixNVTRescale(state,"nvt","all",250.0,7)

# activate the fix
state.activateFix(fixNVT)