From owner-nwchem-users@emsl.pnl.gov Wed Apr 25 14:58:21 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 l3PLwKZL028599 for ; Wed, 25 Apr 2007 14:58:21 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l3PLwKVU028598 for nwchem-users-outgoing-0915; Wed, 25 Apr 2007 14:58:20 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.4 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAJFrL0bRVYTxhmdsb2JhbACCTziNCQEBAQgMCQYb X-IronPort-AV: i="4.14,451,1170662400"; d="scan'208"; a="18915636:sNHT23139207" DKIM-Signature: a=rsa-sha1; c=relaxed/relaxed; d=gmail.com; s=beta; h=domainkey-signature:received:received:message-id:date:from:to:subject:mime-version:content-type; b=felzHfa1dIRYiujrhbX1EPlBtM+cDox11xhEmFgz2+l0GVBLYTbL4sy9d3/Y6MCGXHej01bkdi5VP3v+MYFKIoIo0+NJon9P1sK13q8d9U/ZouqBhkNxKHeXTP6hyMSoMal44v3mXH8JPHKPTZqJPcDoIvED2IlJuJikhVrrBLc= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:mime-version:content-type; b=E/ZkeVLRaFGdMQjcgaDkDDAcEMU64Rls+0VSUUnkzFcg43mBk22JM1K7GeRCPjnjXY0a5zY6gDT6aEcQZot5M16WnRCwvTBLozipCCCTQuEVLU/m6nzlUcPORIGWAmxx7kc3hXvZaqtc79EVKd/HKFatmGe4xFEVaqYw6BAWnng= Message-ID: <24557f9d0704251458r61b8d1a0qab2489f1c2b38acc@mail.gmail.com> Date: Wed, 25 Apr 2007 23:58:16 +0200 From: "Michal Walczak" To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] equations of motion for MD MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_Part_63950_25060349.1177538296549" Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ------=_Part_63950_25060349.1177538296549 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear NWChem users, I'd like to ask you what kind of algorithm is used fore motion or what kind of equations of motion does NWChem use for molecular dynamics, as I don't particulary deal with this programme. Best regards, Michal ------=_Part_63950_25060349.1177538296549 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear NWChem users,

I'd like to ask you what kind of algorithm is used fore motion or what kind of equations of motion does NWChem use for molecular dynamics, as I don't particulary deal with this programme.

Best regards,

Michal
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