Forces

The module openmmtools.forces implements custom forces that are not natively found in OpenMM.


Restraint Force Classes

RadiallySymmetricRestraintForce Base class for radially-symmetric restraint force.
RadiallySymmetricCentroidRestraintForce Base class for radially-symmetric restraints between the centroids of two groups of atoms.
RadiallySymmetricBondRestraintForce Base class for radially-symmetric restraints between two atoms.
HarmonicRestraintForceMixIn A mix-in providing the interface for harmonic restraints.
HarmonicRestraintForce Impose a single harmonic restraint between the centroids of two groups of atoms.
HarmonicRestraintBondForce Impose a single harmonic restraint between two atoms.
FlatBottomRestraintForceMixIn A mix-in providing the interface for flat-bottom restraints.
FlatBottomRestraintForce A restraint between the centroids of two groups of atoms using a flat potential well with harmonic walls.
FlatBottomRestraintBondForce A restraint between two atoms using a flat potential well with harmonic walls.

Useful Custom Forces

UnshiftedReactionFieldForce A force modelling switched reaction-field electrostatics.

Utility functions

iterate_forces Iterate over and restore the Python interface of the forces in the system.
find_forces Find all the Force object of a given type in an OpenMM system.

Exceptions

MultipleForcesError Error raised when multiple forces of the same class are found.
NoForceFoundError Error raised when no forces matching the given criteria are found.