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Force Field

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

Relationship map

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

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inheritance (is-a)
composition (has-a)

Quantities by Key Sections

ModelMethod

Section Description MetaInfo
ModelMethod A base section for the method-defining choices of a simulation. Open in MetaInfo browser

This section has no direct quantities.

ForceField

Section Description MetaInfo
ForceField Section containing the parameters of a (classical, particle-based) force field model. Open in MetaInfo browser
Quantity Type Description
kimid URL Reference to a model stored on the OpenKim database.

Potential

Section Description MetaInfo
Potential Section containing information about an interaction potential. Open in MetaInfo browser
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.