openmmtools.forces.HarmonicRestraintForceMixIn

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

A mix-in providing the interface for harmonic restraints.

Attributes:
spring_constant

unit.openmm.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)[source]

Methods

__init__(spring_constant, *args, **kwargs)

distance_at_energy(potential_energy)

Compute the distance at which the potential energy is potential_energy.

Attributes

spring_constant

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