openmmtools.forces.FlatBottomRestraintForceMixIn

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

A mix-in providing the interface for flat-bottom restraints.

Attributes:
spring_constant

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

well_radius

unit.openmm.Quantity: The distance at which the harmonic restraint is imposed (units of length).

Methods

distance_at_energy(potential_energy)

Compute the distance at which the potential energy is potential_energy.

__init__(spring_constant, well_radius, *args, **kwargs)[source]

Methods

__init__(spring_constant, well_radius, ...)

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/length^2).

well_radius

unit.openmm.Quantity: The distance at which the harmonic restraint is imposed (units of length).