Berendsen Barostat

Overview

Implements the Berendsen barostat for maintaining pressure at a specified set point pressure P through rescaling of the volume every applyEvery turns.

Constructor

FixPressureBerendsen(state,handle,pressure,period,applyEvery)

Arguments

state

Simulation state to which this fix is applied.

handle

A name for this fix. String type.

groupHandle

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

pressure

The set point pressure for the simulation. Double type.

period

The time constant associated with the barostat. Double type.

applyEvery

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

Python Member Functions

setParameters(maxDilation)

Arguments

maxDilation

The maximum factor by which the system volume may be scaled in any given turn. Defaults to 0.00001.

Examples

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

# make an instance of the fix; specify pressure of 0.5, period of 10, applyEvery 1
fixPressure = FixPressureBerendsen(state,"npt",0.5,10,1)

# call set parameters to change maxDilation to 0.0001
fixPressure.setParameters(0.0001)

# activate the fix
state.activateFix(fixPressure)