From owner-nwchem-users@emsl.pnl.gov Fri Sep 9 12:37:22 2005 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 j89JbMqj026886 for ; Fri, 9 Sep 2005 12:37:22 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j89JbMEq026885 for nwchem-users-outgoing; Fri, 9 Sep 2005 12:37:22 -0700 (PDT) Date: Fri, 09 Sep 2005 12:37:19 -0700 From: "Valiev, Marat" Subject: [NWCHEM] RE: Units in the forcefield? To: Semen Esilevsky , nwchem-users@emsl.pnl.gov Message-id: <42C7E766869C42408F0360B7BF0CBD9B01065215@pnlmse27.pnl.gov> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=us-ascii Thread-Topic: Units in the forcefield? thread-index: AcWuC5+iTXssanwSQNyRi0Xv98sDwwHajhxA Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 09 Sep 2005 19:37:20.0668 (UTC) FILETIME=[E4F045C0:01C5B575] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id j89JbLqj026882 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk While I don't know much about converting from CHARMM parameters, I can tell you that NWChem MD uses nanometers, kj/mol, and radians for length, energy, and angles. Best regards, Marat -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Semen Esilevsky Sent: Wednesday, August 31, 2005 2:05 AM To: nwchem-users@emsl.pnl.gov Subject: Units in the forcefield? Dear users, There is another question about MD in nwchem: how can one convert CHARMM parameters to the format, which nwchem uses? I didn't find any description of the units used in the segment files in the manual, but they are definetely different from CHARMM units. Could you possibly help me to find relevant documentation? Thank you very much in advance, Sincerely, Semen Yesylevskyy ____________________________________________________ Start your day with Yahoo! - make it your home page http://www.yahoo.com/r/hs