BioSimSpace.Metadynamics.Restraint¶

class BioSimSpace.Metadynamics.Restraint(value, force_constant=100.0, slope=0.0)¶

__init__(value, force_constant=100.0, slope=0.0)¶

Constructor.

Set a restraint on the value of a collective variable.

The expression for the bias is:

\[k/2 (x - a)^2 + m (x - a)\]

The default restraint is purely harmonic.

Parameters

value (int, float, Type) – The value of the restraint. Use ‘int’ or ‘float’ for dimensionless collective variables.
force_constant (float) – The force constant (k) for the harmonic term of the restraint.
slope (float) – The slope (m) for the linar term of the restraint.

Methods

`__init__`(value[, force_constant, slope])	Constructor.
`getForceConstant`()	Get the force constant (k) for the harmonic term of the restraint.
`getSlope`()	Get the slope (m) for the linear term of the restraint.
`getValue`()	Get the value of the bound.
`setForceConstant`(force_constant)	Set the force constant (k) for the harmonic term of the restraint.
`setSlope`(slope)	Set the slope (m) for the linear term of the restraint.
`setValue`(value)	Set the value of the bound.

getForceConstant()¶

Get the force constant (k) for the harmonic term of the restraint.

Returns: force_constant – The force constant for the harmonic term of the restraint.
Return type: float

getSlope()¶

Get the slope (m) for the linear term of the restraint.

getValue()¶

Get the value of the bound.

setForceConstant(force_constant)¶

Set the force constant (k) for the harmonic term of the restraint.

Parameters: force_constant (float) – The force constant for the harmonic term of the restraint.

setSlope(slope)¶

Set the slope (m) for the linear term of the restraint.

Parameters: slope (float) – The slope for the linear term of the restraint.

setValue(value)¶

Set the value of the bound.