From owner-nwchem-users@emsl.pnl.gov Tue Feb 6 11:50:56 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l16JotsK027236 for ; Tue, 6 Feb 2007 11:50:56 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l16JotvC027235 for nwchem-users-outgoing-0915; Tue, 6 Feb 2007 11:50:55 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.13,291,1167638400"; d="scan'208"; a="13092337:sNHT40581275" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: [NWCHEM] Diffusion coefficient from NWChem MD Date: Tue, 6 Feb 2007 11:50:52 -0800 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Diffusion coefficient from NWChem MD Thread-Index: AcdKKBsxd/am9e21Qqyv9cSVTz6IzA== From: "Venkatnathan, Arun" To: X-OriginalArrivalTime: 06 Feb 2007 19:50:52.0783 (UTC) FILETIME=[1BBC6FF0:01C74A28] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l16JosBr027232 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem Users, I am computing the diffusion coefficient of molecule which is actually defined as a "solute" in my MD calculations. How does one obtain the diffusion coefficients and MSD of solute?. I used the diffusion keyword in the MD module but the output does not print the diffusion coefficient nor the MSD. Does the diffusion keyword have any option for the solute? Any help will be deeply appreciated. Thanks, - Arun -