BioSimSpace.Metadynamics.Bound¶
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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 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. Note that the units of the force constant aren’t specified, i.e. the value takes the units of the collective variable to which it is later applied.
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.
Get the rescaling factor (s) for the bias potential.
Get the exponent (e) for the bias potential.
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.
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getEpsilon()¶ Get the rescaling factor (s) for the bias potential.
- Returns
epsilon – The rescaling factor for the bias potential.
- Return type
float
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getExponent()¶ Get the exponent (e) for the bias potential.
- Returns
exponent – The exponent for the bias potential.
- Return type
float
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getForceConstant()¶ Get the force constant (k) for the bias potential.
- Returns
force_constant – The force constant for the bias potential.
- Return type
float
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getValue()¶ Get the value of the bound.
- Returns
value – The value of the bound.
- Return type
int, float,
Type
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setEpsilon(epsilon)¶ Set the rescaling factor (s) for the bias potential.
- Parameters
epsilon (float) – The rescaling factor for the bias potential.
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setExponent(exponent)¶ Set the exponent (e) for the bias potential.
- Parameters
exponent (float) – The exponent for the bias potential.
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setForceConstant(force_constant)¶ Set the force constant (k) for the bias potential.
- Parameters
force_constant (float) – The force constant for the bias potential.
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