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

well_radius

unit.simtk.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]

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(spring_constant, well_radius, …) Initialize self.
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/length^2).
well_radius unit.simtk.Quantity: The distance at which the harmonic restraint is imposed (units of length).
distance_at_energy(potential_energy)[source]

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/length^2).

well_radius

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