Interactions

Detailed Description

Potential energy functions.

This module contains "interaction" classes that define potential energy functions for individual nonbonded or bonded pair interactions, 3-body angle groups, 4-body dihedral groups, etc. These interaction classes are all simple non-polymorphic classes that have no access to information about a parent system.

Note: The McMd and DdMd namespaces each contain corresponding "potential" classes that provide methods to calculate energies and forces for an entire system. The implementation of each such "potential" class uses an associated "interaction" class for core calculations in the inner force and energy loops.

See also:

McMd Potential Module

DdMd Potential Module

Modules
	Angle Interactions
	Potential functions for covalent angle interactions.
	Bond Interactions
	Covalent bond interaction potential energy functions.
	Dihedral Interactions
	Potential functions for covalent dihedral interactions.
	External Interactions
	Potential functions for external one-body interactions.
	Pair Interactions
	Potential functions for non-bonded pair interactions.