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 ^^^^^^^^^^^ .. code-block:: python 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 ^^^^^^^^^^^^^^^^^^^^^^^ .. code-block:: python setParameters(maxDilation) Arguments ``maxDilation`` The maximum factor by which the system volume may be scaled in any given turn. Defaults to 0.00001. Examples ^^^^^^^^ .. code-block:: python # 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)