Chemical Structure

Detailed Description

Classes that describe atoms, molecules, and groups of atoms.

Classes
class	DdMd::Atom
	A point particle in an MD simulation. More...
class	DdMd::AtomType
	Descriptor for a type of Atom. More...
class	DdMd::Group< N >
	A group of covalently interacting atoms. More...
class	DdMd::Mask
	Set of Atoms for which pair interactions with a parent Atom are "masked". More...

Enumerations

Enumeration Type Documentation

enum DdMd::MaskPolicy

Enumeration of policies for suppressing ("masking") some pair interactions.

Possible values:

• MaskNone: all atoms can undergo pair interactions.
• MaskBonded: mask nonbonded pair interactions between bonded atoms.

Definition at line 29 of file ddMd/chemistry/MaskPolicy.h.