Package ffx.potential.nonbonded.octree

@ParametersAreNonnullByDefault package ffx.potential.nonbonded.octree

The octree package provides spatial data structures used to accelerate nonbonded interactions, neighbor list construction, and related queries. Octrees partition 3D space hierarchically to enable efficient range and proximity searches.

Since:

1.0

Author:

Michael J. Schnieders

Related Packages

Package	Description
ffx.potential.nonbonded	The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and Particle Mesh Ewald electrostastics.
ffx.potential.nonbonded.implicit	The implicit package implements implicit solvent models and related terms, including Generalized Kirkwood (GK) electrostatics, surface area terms, dispersion/cavitation contributions, and supporting parallel regions for Born radii and field evaluation.
ffx.potential.nonbonded.pme	The pme package implements polarization and permanent electrostatics using Particle Mesh Ewald (PME).

Classes

Class	Description
Octree	Octree method presented in the Fast Multipole Method (FMM) tutorial from the Barba Group: https://github.com/barbagroup/FMM_tutorial
OctreeCell	OctreeCell: Object class for Octree method presented in the Fast Multipole Method (FMM) tutorial from the Barba Group: https://github.com/barbagroup/FMM_tutorial
OctreeParticle	OctreeParticle: Object class for Octree method presented in the Fast Multipole Method (FMM) tutorial from the Barba Group: https://github.com/barbagroup/FMM_tutorial
OctreePoint	OctreePoint: Object class for Octree method presented in the Fast Multipole Method (FMM) tutorial from the Barba Group: https://github.com/barbagroup/FMM_tutorial