API Forces#

add_allowed_plane_region([molecular_system, ...])

Adding repulsive boundary restraints keeping particles inside an allowed half-space in OpenMM.

add_allowed_z_region(molecular_system[, ...])

Adding repulsive restraints confining particles within an allowed z-coordinate interval in OpenMM.

add_constant_force(molecular_system[, ...])

Adding a constant directional force vector to selected particles in OpenMM.

add_forbidden_plane_region([...])

Adding a half-space repulsive restraint preventing particles from crossing a plane in OpenMM.

add_forbidden_z_region(molecular_system[, ...])

Adding repulsive boundary restraints preventing particles from entering a z-slab in OpenMM.

add_harmonic_bond_force([molecular_system, ...])

Adding a HarmonicBondForce restraint between specified atom pairs in an OpenMM System.

add_plane_harmonic_restraint([...])

Adding a harmonic restraint pulling particles toward a reference geometric plane in OpenMM.

add_point_harmonic_restraint(molecular_system)

Adding a harmonic point restraint pulling particles toward a 3D point in OpenMM.

pin_atoms(molecular_system[, selection, ...])

Pinning selected atoms to fixed Cartesian positions using harmonic restraints in OpenMM.