MolecularEnsemble
contains all the molecules used by
an application. For example, a protein plus surrounding solvent in a
molecular dynamics simulation. A MolecularEnsemble
contains
at least one Molecule
. It can also contain some
InterAtomicArc
s (which represent interactions between any
atom pairs), some HydrogenBond
s and some
ImproperTorsion
s (these are torsion angles where not all
4 atoms are directly connected by covalent bonds).
A Molecule
may or may not contain a
GroupOfAtoms
. A molecular structure need not contain
information at the atomic level. An example where this is the case
is a protein for which the sequence is known but structure has not been
solved. A Molecule
can contain some BondAngle
s,
some CovalentBond
s and some TorsionAngle
s.
Any questions and bug reports to
Mark Williams.
Page last updated on the 25th of May 1999.