From owner-nwchem-users@emsl.pnl.gov Mon Nov 8 08:41:18 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id iA8GfIJJ007120 for ; Mon, 8 Nov 2004 08:41:18 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id iA8GfICR007119 for nwchem-users-outgoing; Mon, 8 Nov 2004 08:41:18 -0800 (PST) Date: Mon, 08 Nov 2004 08:41:16 -0800 From: "Vorpagel, Erich R" Subject: RE: random number generator To: CORINA BARBU , nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=us-ascii Thread-Topic: random number generator Thread-Index: AcTFrPEnWj3yCIScR+OGXqvM59NWNgABJdeQ Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 08 Nov 2004 16:41:17.0128 (UTC) FILETIME=[C4963C80:01C4C5B1] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id iA8GfHJJ007116 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Greetings Corina, There is a keyword in the MD module called 'vreass' that will reassign atom velocities based on the tempereature. This can be done just once or periodically (every n steps). Please refer to the NWChem manual for details. Erich R. Vorpagel Ph.D. Chief Scientist MSCF Visualization and User Services Group Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory P. O. Box 999, MS: K8-91 3335 Q Ave. Phone: 509-376-0751 Richland, WA 99352 FAX: 509-376-0420 Email: erich.vorpagel@pnl.gov Web: http://mscf.emsl.pnl.gov/ -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of CORINA BARBU Sent: Monday, November 08, 2004 7:55 AM To: nwchem-users@emsl.pnl.gov Subject: random number generator Hello! Is there in NWChem any random number generator already coded? Or the only way this code assigns initial velocities for classical molecular dynamics is by coupling to a heat bath? Thanks! Corina