From chemistry-request@server.ccl.net Thu Aug 16 10:34:14 2001 Received: from mail-c.bcc.ac.uk ([144.82.100.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GEYEv31630 for ; Thu, 16 Aug 2001 10:34:14 -0400 Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (Mailer); Thu, 16 Aug 2001 15:32:40 +0100 From: uccatvm Message-Id: <14356.200108161434@socrates-a.ucl.ac.uk> Subject: Re: CCL:ab initio MD code To: chemistry@ccl.net (CCL) Date: Thu, 16 Aug 2001 15:34:12 +0100 (BST) In-Reply-To: from "tianxiao young" at Aug 16, 2001 05:01:54 AM X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Tianxiao, > Do you know any released first principle molecular dynamical calculation > code? Many thanks in advance. Have a look at NWChem (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html). NWChem allows "Quantum molecular dynamics simulation by using any of the quantum mechanical methods capable of returning gradients". Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik@ucl.ac.uk London WC1H 0AJ, UK home: tanja@netcomuk.co.uk http://www.chem.ucl.ac.uk/people/vanmourik/index.html =====================================================================