OPEP: a tool for the optimal partitioning of electric properties.
OPEP is a suite of FORTRAN programs targeted at the optimal partitioning of molecular electric properties. It includes an interactive module for the construction of Cartesian grids of points, on which either the molecular electrostatic potential or the induction energy is mapped. The generation of distributed multipoles and polarizabilities is achieved using either the formalism of the normal equations of the least-squares problem, which restates the fitting procedure in terms of simple matrix operations, or a statistical approach, which provides a pictorial description of the distributed models of multipoles and polarizabilities, thereby allowing the pinpointing of pathological cases. Molecular symmetry is accounted for by means of local atomic frames, which are generated in an automated fashion. A Tcl/Tk graphical user interface wraps the suite of programs, thereby making OPEP a user-friendly package for building models of distributed multipoles and polarizabilities. OPEP is an open-source suite of programs distributed free of charge under the GNU general public license (GPL) at http://www.lctn.uhp-nancy.fr/Opep.
Equipe de chimie et biochimie théorique, Unité Mixte de Recherche CNRS/UHP 7565, Institut nancéien de chimie moléculaire, Université Henri Poincaré--Nancy I, B.P. 239, 54506 Vandoeuvre-lès-Nancy, France.
János G
JG
Angyán
Christophe
C
Chipot
François
F
Dehez
Christof
C
Hättig
Georg
G
Jansen
Claude
C
Millot