Announcement: Optimally Partitioned Electric Properties - OPEP

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          OPEP: Optimally Partitioned Electric Properties
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 OPEP (Optimal Partitioning of Electric Properties) is a suite of
 Fortran programs, featuring a Tcl/Tk graphical user interface to
 facilitate the fit of electric charges and multipoles, as well
 as models of distributed polarizabilities. It relies upon two
 alternative fitting procedures, a least-squares approach and a
 statistical analysis of the distributed electric components. The
 goal of OPEP is to provide compact and flexible models of distributed
 multipoles and polarizabilities, that can be used in a variety of
 applications, among which the design of molecular mechanical force
 fields.
 OPEP main functionalities include:
 - handle molecular symmetry;
 - allow to constrain the molecular charge, or the charge borne by
   user-defined fragments;
 - automated generation  of local frames of reference for fitting
   multipolar properties;
 - models of distributed polarizabilities, including charge-flow
   polarizabilities;
 - visualization of both the molecular structures and their local
   frames of reference through an interface with XMakemol;
 - automated generation of input files for Gaussian computations
   of electrostatic potential and induction energy grids.
 OPEP is a free software, distributed under the GNU General Public
 License.
 For more information and download, refer to:
 http://www.lctn.uhp-nancy.fr/Opep/
 Comments and requests for additional information can be addressed to:
 mailto:opep(-(at)-)lctn.uhp-nancy.fr
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 ÁNGYÁN János                   SRSMC  UMR 7565
 Directeur de Recherche au CNRS Laboratoire de Chimie théorique
 Janos.Angyan(-(at)-)lctn.uhp-nancy.fr BP. 239
 tel: +33-(0)3.83.68.43.80      Université Henri Poincaré
 fax: +33-(0)3.83.68.43.71      54506 Vandoeuvre-lès-Nancy FRANCE
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