From chemistry-request: at :server.ccl.net Thu Feb 28 09:13:18 2002 Received: from ns1.tudelft.nl ([130.161.180.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1SEDI530789 for ; Thu, 28 Feb 2002 09:13:18 -0500 Received: from CONVERSION-DAEMON.mailhost2.tudelft.nl by mailhost2.tudelft.nl (PMDF V6.1 #40925) id <0GS800B01Y5CAU(+ at +)mailhost2.tudelft.nl> for chemistry /at\ccl.net; Thu, 28 Feb 2002 15:12:50 +0100 (MET) Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost2.tudelft.nl (PMDF V6.1 #40925) with ESMTP id <0GS8002MEY5BIH /at\mailhost2.tudelft.nl> for chemistry /at\ccl.net; Thu, 28 Feb 2002 15:12:48 +0100 (MET) Received: from stm-ltc2.dct.tudelft.nl (stm-ltc2.dct.tudelft.nl [130.161.196.198]) by listserv.tudelft.nl (8.10.2+Sun/8.10.2) with ESMTP id g1SECl518154 for ; Thu, 28 Feb 2002 15:12:47 +0100 (MET) Received: from STM-LTC2/SpoolDir by stm-ltc2.dct.tudelft.nl (Mercury 1.47) ; Thu, 28 Feb 2002 15:12:47 +0000 (MET-1MEST) Received: from SpoolDir by STM-LTC2 (Mercury 1.47); Thu, 28 Feb 2002 15:12:47 +0000 (MET-1MEST) Date: Thu, 28 Feb 2002 15:12:44 +0100 From: Martijn Zwijnenburg Subject: experience with semi-empirical MD To: chemistry-!at!-ccl.net Message-id: <3C7E48F2.14442.60AED57 ^%at%^ localhost> MIME-version: 1.0 X-Mailer: Pegasus Mail for Win32 (v3.12c) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Priority: normal Hi, Several people told me, in a reply to my question, that it's possible to do semi-empirical molecular dynamics (AM1, PM3) with Hyperchem, Mopac and Spartan. Now I wonder if somebody can give me some practical information on systems one can treat on a state of the art linux or windows 2000 machine. I know this is not something fixed and depends on how long one is willing to wait for the simulation to finish but I just want to get some feeling. Any experience, especially with solution systems, is more then welcome. Cheers Martijn ------------------------------------------------------------------------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg.,at,.tnw.tudelft.nl web page: http://come.to/tock