From chemistry-request@ccl.net Mon Aug 16 07:37:07 2004 Received: from math.fu-berlin.de (leibniz.math.fu-berlin.de [160.45.40.10]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i7GCb5nL002185 for ; Mon, 16 Aug 2004 07:37:06 -0500 Received: (qmail 9228 invoked from network); 16 Aug 2004 14:45:16 +0200 Received: from lusin.mi.fu-berlin.de (HELO mi.fu-berlin.de) (160.45.113.91) by leibniz.math.fu-berlin.de with SMTP; 16 Aug 2004 14:45:16 +0200 Received: (qmail 32422 invoked by uid 9804); 16 Aug 2004 14:45:16 +0200 Received: from localhost (HELO mi.fu-berlin.de) (127.0.0.1) by localhost with SMTP; 16 Aug 2004 14:45:14 +0200 Received: (qmail 32397 invoked by uid 9804); 16 Aug 2004 14:45:14 +0200 Received: from leibniz.math.fu-berlin.de (HELO math.fu-berlin.de) (160.45.40.10) by lusin.mi.fu-berlin.de with SMTP; 16 Aug 2004 14:45:14 +0200 Received: (Qmail 9197 invoked from network); 16 Aug 2004 14:45:14 +0200 Received: From assam.mi.fu-berlin.de (160.45.109.40) by leibniz.math.fu-berlin.de with SMTP; 16 Aug 2004 14:45:14 +0200 Received: from localhost ([127.0.0.1] ident=antony) by assam.mi.fu-berlin.de with esmtp (Exim 3.36 #1 (Debian)) id 1BwgrS-0007yn-00 for ; Mon, 16 Aug 2004 14:45:14 +0200 Message-ID: <4120AC5A.1040403*at*math.fu-berlin.de> Date: Mon, 16 Aug 2004 14:45:14 +0200 From: Jens Antony User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7.2) Gecko/20040803 X-Accept-Language: en-us, en X-Envelope-Sender: antony*at*math.fu-berlin.de X-Virus-Scanned: by AMaViS 0.3.12pre7-L30[32400](NAI-uvscan*at*mi.fu-berlin.de) X-Remote-IP: 160.45.109.40 MIME-Version: 1.0 To: CCL post Subject: Direct dynamics in G98 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL, the example of the 'Trajectory' keyword in the G98 manual does contain a syntax error (see the attached input and log files) which I would like you to help me to resolve. Can anyone provide me with some additional information on the direct dynamics option in G98 and tell whether it is also availible in G03 ? Recommendation of other electronic structure programs with an MD option is welcome, too. Thanks alot, Jens --- Jens Antony Free University Berlin Institute of Mathematics II Department of Mathematics and Computer Science Arnimallee 2-6 D-14195 Berlin