BioSimSpace.Metadynamics.Restraint¶
- class BioSimSpace.Metadynamics.Restraint(value, force_constant=100.0, slope=0.0)[source]¶
- __init__(value, force_constant=100.0, slope=0.0)[source]¶
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.
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()[source]¶
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()[source]¶
Get the slope (m) for the linear term of the restraint.
- Returns:
slope – The slope for the linear term of the restraint.
- Return type:
float
- getValue()[source]¶
Get the value of the bound.
- Returns:
value – The value of the bound.
- Return type:
int, float,
Type
- setForceConstant(force_constant)[source]¶
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.