From chemistry-request@server.ccl.net Sun May 27 00:14:25 2001 Received: from kuku.excite.com ([198.3.99.63]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4R4EOS00339 for ; Sun, 27 May 2001 00:14:25 -0400 Received: from prickles ([199.172.153.88]) by kuku.excite.com (InterMail vM.4.01.02.39 201-229-119-122) with ESMTP id <20010527041419.PYOW14474.kuku.excite.com@prickles> for ; Sat, 26 May 2001 21:14:19 -0700 Message-ID: <24312124.990936859434.JavaMail.imail@prickles> Date: Sat, 26 May 2001 21:14:19 -0700 (PDT) From: mamdouh soliman To: chemistry@ccl.net Subject: DFT freeware Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Excite Inbox X-Sender-Ip: 217.29.135.254 Dear CCLer's, Does anyone know how can I get a freeware program that carries out density function calculations. If you do know any site from which I can get a program like this, please let me know. Many Thanks, _______________________________________________________ Send a cool gift with your E-Card http://www.bluemountain.com/giftcenter/ From chemistry-request@server.ccl.net Sun May 27 00:28:43 2001 Received: from web12702.mail.yahoo.com ([216.136.173.239]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f4R4SgS00461 for ; Sun, 27 May 2001 00:28:42 -0400 Message-ID: <20010527042842.18526.qmail@web12702.mail.yahoo.com> Received: from [65.6.48.45] by web12702.mail.yahoo.com; Sat, 26 May 2001 21:28:42 PDT Date: Sat, 26 May 2001 21:28:42 -0700 (PDT) From: water Miller Subject: fixed endpoint MD To: CHEMISTRY@ccl.net In-Reply-To: <003401c0e64e$7d779380$d9811681@cwru.edu> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, everyone, Does any of you have the experience on the subject? I want to simulate the motion of a polymer linked on a surface by molecular dynamics. It seems to me that this is similar to constrain dynamics(fix bond distance). I wonder how to propogate the coordinates and velocities of the system properly. First, I have initial geometry, and sample initial velocity as gaussian distribution. I don't know if I can simply keep the geometry and velocity of the site linked to the surface as constant, but other atoms move as normal way? Is this wrong and we need to use more accurate analysis? how to implement Lagrangian equation for this case? Can anyone tell me the correct way? Any help or hint will be highly appreciated. Water Miller __________________________________________________ Do You Yahoo!? Yahoo! Auctions - buy the things you want at great prices http://auctions.yahoo.com/ From chemistry-request@server.ccl.net Sun May 27 21:35:12 2001 Received: from blakey.sci.ccny.cuny.edu ([134.74.52.245]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4S1ZBS27416 for ; Sun, 27 May 2001 21:35:11 -0400 Received: from localhost (amasunov@localhost) by blakey.sci.ccny.cuny.edu (8.11.0/8.11.0) with ESMTP id f4S1c1o02066 for ; Sun, 27 May 2001 21:38:01 -0400 Date: Sun, 27 May 2001 21:38:01 -0400 (EDT) From: Artem Masunov To: Subject: Databases to support Comb.Chem.? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, What software do you use nowadays to support combinatorial chemistry/high throughput screening? Comprehensive solutions from MSI seem to be too expensive for Academia (especially maintenance), and Windows based products (like Chem Finder from CambridgeSoft) do not seem to be able to handle large (hundreds of thousands) libraries.. Artem