Expand description
§Interatomic
A library for calculating interatomic interactions such as van der Waals, electrostatics, and other two-body or many-body potentials.
Modules§
- fourbody
- Fourbody interactions
- spline
- Spline functions
- threebody
- Threebody interactions
- twobody
- Twobody interactions
Enums§
- Combination
Rule - Combination rules for mixing epsilon and sigma values
Constants§
- ELECTRIC_
PREFACTOR - Electrostatic prefactor, e²/4πε₀ × 10⁷ × NA (Å × kJ / mol).
Traits§
- Cutoff
- Defines a spherical cut-off distance