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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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Chris Chipot, Ph.D.
Equipe de chimie et biochimie théoriques Phone: (33) 3-83-68-43-82
Unite mixte de recherche CNRS/UHP No 7565 Fax: (33) 3-83-68-43-71
Université Henri Poincaré - Nancy I !!! NEW PHONE AND FAX !!!
B.P. 239
54506 Vandoeuvre-lès-Nancy Cedex E-mail: chipot_at_lctn.uhp-nancy.fr
http://www.lctn.uhp-nancy.fr/Chercheurs/Chris.Chipot
Surely there are in everyone's life certain connections, twists and
turns which pass awhile under the category of Chance, but, at the
last, well examined, prove to be the very hand of God
Sir Thomas Browne
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Received on Wed Jul 10 2002 - 01:06:48 PDT
