BiasVariable

class openmm.app.metadynamics.BiasVariable(force, minValue, maxValue, biasWidth, periodic=False, gridWidth=None)

A collective variable that can be used to bias a simulation with metadynamics.

__init__(force, minValue, maxValue, biasWidth, periodic=False, gridWidth=None)

Create a BiasVariable.

Parameters

• force (Force) – the Force object whose potential energy defines the collective variable

• minValue (float or unit.Quantity) – the minimum value the collective variable can take. If it should ever go below this, the bias force will be set to 0.

• maxValue (float or unit.Quantity) – the maximum value the collective variable can take. If it should ever go above this, the bias force will be set to 0.

• biasWidth (float or unit.Quantity) – the width (standard deviation) of the Gaussians added to the bias during metadynamics

• periodic (bool (optional)) – whether this is a periodic variable, such that minValue and maxValue are physical equivalent

• gridWidth (int (optional)) – the number of grid points to use when tabulating the bias function. If this is omitted, a reasonable value is chosen automatically.

Methods

__init__(force, minValue, maxValue, biasWidth)

Create a BiasVariable.