Potential Energies

Detailed Description

Classes used by a System calculate potential energies.

Separate potential energy classes are provided for nonbonded pairs, different types of covalent potentials (pairs, angles, and dihedrals), and for one-body external potentials. Each type of potential energy * is represented by an abstract base class, which declares pure virtual methods to compute energies and forces for an entire System, and a separate implementation class template. Each implementation template takes an interaction class as a template argument, and uses an instance of this interaction class to calculate energies and forces for small groups of atoms (pairs, bonds, etc.). Specific instantiations of each implementation template, with an interaction class specified in by a style string in the parameter file, are instantiated by an associated Factory class.

See also

Simp namespace

Classes
class	McMd::EnergyCalculator
	Interface for a class that calculates a total energy. More...
class	McMd::StressCalculator
	Interface for a stress calculator. More...

Modules
	Pair Potentials
	Nonbonded pair potentials.
	Bond Potentials
	Covalent 2-body bond potentials.
	Angle Potentials
	Covalent 3-body angle potentials.
	Dihedral Potentials
	Covalent 4-body dihedral potentials.
	Coulomb Potentials
	Coulomb potentials, implemented using Ewald separation.
	External Potentials
	External one-body potentials.
	Special Potentials
	Special (i.e., specialized) potentials.