Force Field¶

Purpose: Classical force-field model method branch rooted at ForceField

In scope:

ForceField as a ModelMethod subclass
Potential family entry-point used by ForceField contributions
Bridge between model methods and classical interaction potentials

Relationship map¶

Hold "Alt" / "Option" to enable pan & zoom

classDiagram
    class BaseModelMethod
    class ForceField
    class ModelMethod
    class ParameterEntry
    class Potential
    ModelMethod <|-- ForceField
    ForceField --> Potential : contributions
    ModelMethod --> BaseModelMethod : contributions
    Potential --> ParameterEntry : parameters

Legend

Parent <|-- Child inheritance (Child extends Parent)

Owner --> SubSection containment/subsection

Key sections¶

Section	Description	MetaInfo
`ModelMethod`	A base section containing the mathematical model parameters.	Open in MetaInfo browser
`ForceField`	Section containing the parameters of a (classical, particle-based) force field model.	Open in MetaInfo browser
`Potential`	Section containing information about an interaction potential.	Open in MetaInfo browser

Quantities by section¶

`ModelMethod`¶

This section has no direct quantities.

`ForceField`¶

Quantity	Type	Description
`kimid`	URL	Reference to a model stored on the OpenKim database.

`Potential`¶

Quantity	Type	Description
`type`	Enum	Denotes the classification of the interaction.
`functional_form`	m_str(str)	Specifies the functional form of the interaction potential, e.g., harmonic, Morse, Lennard-Jones, etc.
`n_interactions`	m_int32(int32)	Total number of interactions in the system for this potential.
`n_particles`	m_int32(int32)	Number of particles interacting via (each instance of) this potential.
`particle_labels`	m_str(str_) (shape: ['n_interactions', 'n_particles'])	Labels of the particles for each instance of this potential, stored as a list of tuples.
`particle_indices`	m_int32(int32) (shape: ['n_interactions', 'n_particles'])	Indices of the particles for each instance of this potential, stored as a list of tuples.