BioSimSpace.Metadynamics.Bound

class BioSimSpace.Metadynamics.Bound(value, force_constant=100.0, exponent=2.0, epsilon=1.0)
__init__(value, force_constant=100.0, exponent=2.0, epsilon=1.0)

Constructor.

Set a bound on the value of a the collective variable along with the parameters used to define the bias potential.

The expression for the bias is:

\[k ((x - a)/s)^e\]
Parameters
  • value (int, float, Type) – The value of the bound. Use ‘int’ or ‘float’ for dimensionless collective variables.

  • force_constant (float) – The force constant (k) for the bias potential.

  • exponent (float) – The exponent (e) for the bias potential.

  • epsilon (float) – The rescaling factor (s) for the bias potential.

Methods

__init__(value[, force_constant, exponent, …])

Constructor.

getEpsilon()

Get the rescaling factor (s) for the bias potential.

getExponent()

Get the exponent (e) for the bias potential.

getForceConstant()

Get the force constant (k) for the bias potential.

getValue()

Get the value of the bound.

setEpsilon(epsilon)

Set the rescaling factor (s) for the bias potential.

setExponent(exponent)

Set the exponent (e) for the bias potential.

setForceConstant(force_constant)

Set the force constant (k) for the bias potential.

setValue(value)

Set the value of the bound.

getEpsilon()

Get the rescaling factor (s) for the bias potential.

Returns

epsilon – The rescaling factor for the bias potential.

Return type

float

getExponent()

Get the exponent (e) for the bias potential.

Returns

exponent – The exponent for the bias potential.

Return type

float

getForceConstant()

Get the force constant (k) for the bias potential.

Returns

force_constant – The force constant for the bias potential.

Return type

float

getValue()

Get the value of the bound.

Returns

value – The value of the bound.

Return type

int, float, Type

setEpsilon(epsilon)

Set the rescaling factor (s) for the bias potential.

Parameters

epsilon (float) – The rescaling factor for the bias potential.

setExponent(exponent)

Set the exponent (e) for the bias potential.

Parameters

exponent (float) – The exponent for the bias potential.

setForceConstant(force_constant)

Set the force constant (k) for the bias potential.

Parameters

force_constant (float) – The force constant for the bias potential.

setValue(value)

Set the value of the bound.

Parameters

value (int, float, Type) – The value of the bound.