From chemistry-request:~at~:ccl.net Mon Jan 19 09:57:56 2004 Received: from jp-ns-1.it.actelion.com ([219.166.110.58]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0JEvsc1027052 for ; Mon, 19 Jan 2004 09:57:55 -0500 Received: from jp-ns-1.it.actelion.com (localhost.localdomain [127.0.0.1]) by localhost.it.actelion.com (MailSystem) with ESMTP id 944C11AA5B6 for ; Mon, 19 Jan 2004 15:58:45 +0100 (CET) Received: from ActelChMail.Actelion.Com (actelch13.europe.actelion.com [10.100.0.21]) by jp-ns-1.it.actelion.com (MailSystem) with ESMTP id 0E30C1AA570 for ; Mon, 19 Jan 2004 15:58:45 +0100 (CET) Subject: MM2 ForceField in Java To: chemistry*at*ccl.net Message-ID: From: Joel.Freyss*at*Actelion.Com Date: Mon, 19 Jan 2004 15:58:42 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii X-Spam-Checked-By: jp-ns-1.it.actelion.com X-Spam-Status: No, hits=0.3 required=7.0 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, I am trying to implement a MM2 forcefield in Java. I found Tinker to be a great help for that work but I wondered if anybody ever tried to develop something like that in Java and has some hints or resources to help me? I need to find a position close to a global minimum in a very short amount of time and the forcefield needs to be reliable. Right now, I implemented the bond stretching, angle bending, torsion and VDW parameters and I get approximative results in about 2s: CH bonds with a length of 1.05 A, using the simulated annealing and then the steepest descent algorithm. Any advise? Thanks Joel ************************************************************************* The information of this e-mail and in any file transmitted with it is strictly confidential and may be legally privileged. It is intended solely for the addressee. If you are not the intended recipient, any copying, distribution or any other use of this e-mail is prohibited and may be unlawful. In such case, you should please notify the sender immediately and destroy this e-mail. The content of this e-mail is not legally binding unless confirmed by letter. Any views expressed in this message are those of the individual sender, except where the message states otherwise and the sender is authorised to state them to be the views of the sender's company. For further information about Actelion please see our website at http://www.actelion.com. **************************************************************************