CCL: ChemNetworks Software Release

 Sent to CCL by: "Aurora Evelyn Clark" [auclark]![wsu.edu]
 We are pleased to announce the release of ChemNetworks, a graph-theory based
 analysis program for
 quantifying the static organizational and dynamic behavior of chemical networks
 defined by
 intermolecular interactions (for example hydrogen bond networks, ion-dipole
 interactions, dipole-
 dipole, etc.).
 This code processes Cartesian coordinates of chemical systems (from x-ray,
 QM/MM, molecular
 dynamics, Monte Carlo, etc.) into a network/graph formalism based upon geometric
 criterion for the
 interaction of interest, specified by the user.  Following this,  various
 topological network analyses
 that include Network neighborhood, the determination of geodesic paths (shortest
 pathways
 connecting molecular vertices), the degree census (distribution of the
 interactions), direct structural
 searches, and the distribution of defect states of the network can be performed.
 Special analyses for
 water have also been implemented, for example the study of the oscillation of
 the dipole angle as a
 function of time about a solute or other solvents. In this way, directed graphs
 that investigate for
 example hydrogen bond donor vs. acceptor interactions, can be studied.
 The properties obtained from ChemNetworks can help to understand network
 patterns and
 organization that may influence physical properties and chemical reactivity. The
 code is highly
 general, capable of converting a wide variety of systems into a chemical network
 formalism, including
 complex solutions, liquid interfaces, self-assemblies, solvated proteins, etc.
 ChemNetworks and its user manual is available for free download from
 http://aclark.chem.wsu.edu/software/