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
.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).