molsysmt.third_party.openmm.forces.add_allowed_plane_region#

molsysmt.third_party.openmm.forces.add_allowed_plane_region(molecular_system=None, selection='all', force_constant='5000 kilojoules_per_mole/nm**2', point='[0,0,0] nm', normal_vector=(0, 0, 1), width='1.0 nm', pbc=False, return_force=False, syntax='MolSysMT', skip_digestion=False)[source]#

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

Parameters:

  • molecular_system (molecular system, default=None) – Molecular system in any supported MolSysMT format.

  • selection (str, list, tuple, or numpy.ndarray, default='all') – Selection string or boolean/integer array specifying elements.

  • force_constant (object, default='5000 kilojoules_per_mole/nm**2') – Argument force_constant.

  • point (object, default='[0,0,0] nm') – Argument point.

  • normal_vector (object, default=(0, 0, 1)) – Argument normal_vector.

  • width (object, default='1.0 nm') – Argument width.

  • pbc (bool, default=False) – Whether to take periodic boundary conditions into account.

  • return_force (object, default=False) – Argument return_force.

  • syntax (str, default='MolSysMT') – Selection syntax used to evaluate selection (e.g., ‘MolSysMT’, ‘MDTraj’).

  • skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

The added restraint force instance.

Return type:

openmm.CustomExternalForce

Added in version 1.0.0.