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]¶: x.__init__(…) initializes x; see help(type(x)) for signature

Methods

`__init__`(spring_constant, well_radius, …)	x.__init__(…) initializes x; see help(type(x)) for signature
`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).

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