From chemistry-request:~at~:server.ccl.net Tue Jul 9 11:40:25 2002 Received: from chinon.cnrs-orleans.fr ([163.9.6.107]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g69FePp21581 for ; Tue, 9 Jul 2002 11:40:25 -0400 Received: (from hinsen-: at :-localhost) by chinon.cnrs-orleans.fr (8.11.2/8.11.2) id g69FbC831342; Tue, 9 Jul 2002 17:37:12 +0200 Date: Tue, 9 Jul 2002 17:37:12 +0200 Message-Id: <200207091537.g69FbC831342;at;chinon.cnrs-orleans.fr> X-Authentication-Warning: chinon.cnrs-orleans.fr: hinsen set sender to hinsen&$at$&cnrs-orleans.fr using -f From: Konrad Hinsen To: chemistry[ AT ]ccl.net Subject: Annoucement: nMOLDYN 2.0 nMOLDYN 2.0 =========== nMOLDYN is an interactive analysis program for Molecular Dynamics simulations. It is especially designed for the computation and decomposition of neutron scattering spectra, but also computes other quantities. The current release 2.0 of nMOLDYN can compute the following quantities: Quantities related to neutron scattering: * coherent intermediate scattering function * memory function for coherent scattering function * dynamic structure factor * incoherent intermediate scattering function * elastic incoherent structure factor Other quantities: * mean-square displacement * velocity autocorrelation function * memory function for velocity autocorrelation function * density of states * angular velocity autocorrelation function (and its spectrum) * reorientational correlation function nMOLDYN has both a graphical user interface that is easy to use, and a command-line interface for experienced users. The latter is also appropriate for situations in which the graphical interface cannot be used for technical reasons (network restrictions etc.) For more information and for downloading nMOLDYN, see http://dirac.cnrs-orleans.fr/nMOLDYN/ -- ------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------