openmmtools.forces.HarmonicRestraintForceMixIn

class openmmtools.forces.HarmonicRestraintForceMixIn(spring_constant, *args, **kwargs)

A mix-in providing the interface for harmonic restraints.

Attributes:

spring_constant

unit.simtk.Quantity: The spring constant K (units of energy/mole/distance^2).

Methods

distance_at_energy(potential_energy)

Compute the distance at which the potential energy is potential_energy.

__init__(spring_constant, *args, **kwargs)

x.__init__(…) initializes x; see help(type(x)) for signature

Methods

__init__(spring_constant, *args, **kwargs)	x.__init__(…) initializes x; see help(type(x)) for signature
distance_at_energy(potential_energy)	Compute the distance at which the potential energy is potential_energy.

Attributes

spring_constant

unit.simtk.Quantity: The spring constant K (units of energy/mole/distance^2).

distance_at_energy(potential_energy)

Compute the distance at which the potential energy is potential_energy.

Parameters:

potential_energy : simtk.unit.Quantity

The potential energy of the restraint (units of energy/mole).

Returns:

distance : simtk.unit.Quantity

The distance at which the potential energy is potential_energy (units of length).

spring_constant

unit.simtk.Quantity: The spring constant K (units of energy/mole/distance^2).