From chemistry-request@ccl.net Wed May 21 11:06:11 2003 Received: from admin.cnrs-orleans.fr (admin.cnrs-orleans.fr [163.9.1.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4LF6Abc004490 for ; Wed, 21 May 2003 11:06:10 -0400 Received: from chinon (chinon.cnrs-orleans.fr [163.9.6.107]) by admin.cnrs-orleans.fr (8.12.9/jtpda-5.4) with ESMTP id h4LF4OOX017601 ; Wed, 21 May 2003 17:04:24 +0200 (MET DST) Content-Type: text/plain; charset="iso-8859-1" From: Konrad Hinsen To: Mikael Johansson , CHEMISTRY!at!ccl.net Subject: CCL: Re: pdm97 or other general ESP-fitting programs Date: Wed, 21 May 2003 17:04:23 +0200 User-Agent: KMail/1.4.3 References: In-Reply-To: MIME-Version: 1.0 Message-Id: <200305211704.23122.hinsen@cnrs-orleans.fr> X-MailScanner: Found to be clean Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h4LF6Bbc004491 > Alternatively, does anyone have recommendations of other programs capable > of fitting ESP charges? Ideally, one with a Turbomole interface :-) There is an ESP charge fitting module in the Molecular Modelling Toolkit: http://dirac.cnrs-orleans.fr/MMTK/ It uses a numerically stable solver based on singular-value decomposition, and permits sum and symmetry constraints. No Turbomole interface, but very probably it would only take a handful of Python code lines to implement one, assuming that the data formats are known. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen&at&cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais -------------------------------------------------------------------------------