Detailed Description

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

Classes
class	McMd::Activate
	Static member functions to de-active and re-active atoms. More...

class	McMd::Atom
	A point particle within a Molecule. More...

class	McMd::AtomType
	Descriptor for a type of Atom. More...

class	McMd::Group< NAtom >
	A sequence of NAtom covalently interacting atoms. More...

class	McMd::Mask
	Set of Atoms for which pair interactions with a target Atom are "masked". More...

class	McMd::Molecule
	A physical molecule (a set of covalently bonded Atoms). More...

Typedefs
typedef Group< 3 >	McMd::Angle
	Group of 3 Atoms involved in an angle potential. More...

typedef Group< 2 >	McMd::Bond
	A Group of 2 covalently bonded Atoms. More...

typedef Group< 4 >	McMd::Dihedral
	Group of the 4 Atoms in a dihedral interaction. More...

Enumerations

typedef Group<3> McMd::Angle

Group of 3 Atoms involved in an angle potential.

Definition at line 23 of file mcMd/chemistry/Angle.h.

typedef Group<2> McMd::Bond

A Group of 2 covalently bonded Atoms.

Definition at line 23 of file mcMd/chemistry/Bond.h.

typedef Group<4> McMd::Dihedral

Group of the 4 Atoms in a dihedral interaction.

Definition at line 23 of file mcMd/chemistry/Dihedral.h.

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

Possible values: