Subject: Announcement: Optimally Partitioned Electric Properties - OPEP

From: Ángyán János <[email-masked]>
Date: Tue, 09 Jul 2002 19:11:15 +0200

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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:[email-masked]

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ÁNGYÁN János                   SRSMC  UMR 7565
Directeur de Recherche au CNRS Laboratoire de Chimie théorique
[email-masked] 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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