Date: Wed, 10 Jul 2002 08:06:48 +0000
From: Chris Chipot
Subject: 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: