From chemistry-request.,at,.server.ccl.net Tue Jul 9 13:10:15 2002 Received: from ciril.fr ([193.50.27.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g69HAEp27049 for ; Tue, 9 Jul 2002 13:10:14 -0400 Received: from lctn.uhp-nancy.fr (cm.mpi.univie.ac.at [131.130.14.100]) (authenticated bits=0) by ciril.fr (8.12.4/8.12.4/Guy-23-01-2002) with ESMTP id g69HAAFx001318; Tue, 9 Jul 2002 19:10:11 +0200 (METDST) Message-ID: <3D2B1933.2CCCD46 /at\lctn.uhp-nancy.fr> Date: Tue, 09 Jul 2002 19:11:15 +0200 From: =?iso-8859-1?Q?=C1ngy=E1n=20J=E1nos?= Reply-To: angyan %-% at %-% lctn.uhp-nancy.fr Organization: LCTN X-Mailer: Mozilla 4.79 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry-: at :-ccl.net Subject: Announcement: Optimally Partitioned Electric Properties - OPEP Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-milter arcturus (http://amavis.org/) =============================================== OPEP: Optimally Partitioned Electric Properties =============================================== 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 ----------------------------------------------------------------- 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 -----------------------------------------------------------------