openmmtools.forces.FlatBottomRestraintForceMixIn¶

class
openmmtools.forces.
FlatBottomRestraintForceMixIn
(spring_constant, well_radius, *args, **kwargs)[source]¶ A mixin providing the interface for flatbottom 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).