From chemistry-request@www.ccl.net Wed Sep 9 10:26:17 1998 Received: from mondo.aci.uni-heidelberg.de (mondo.aci.uni-heidelberg.de [129.206.56.141]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA12552 Wed, 9 Sep 1998 10:26:11 -0400 (EDT) Received: from mondo by mondo.aci.uni-heidelberg.de via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id QAA25415; Wed, 9 Sep 1998 16:25:15 +0200 Sender: steve@indi.aci.uni-heidelberg.de Message-ID: <35F68FCB.1CFB@indi.aci.uni-heidelberg.de> Date: Wed, 09 Sep 1998 16:25:15 +0200 From: Stefan Reichling Organization: University of Heidelberg X-Mailer: Mozilla 3.02 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: CCL Subject: Hydrogen Add Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I like to add missing Hydrogens to X-Ray structurtes from the CSD. The files are in FDAT format and I like to have FDAT afterwards without loosing information. Is there any programm to do this ? regards steve -- +---------------------------------------------------------------------+ | Stefan Reichling | | Anorganisch-Chemisches Instiut | | Tel +49-6221-548649 Universitaet Heidelberg | | Fax +49-6221-545707 INF 270 | | e-mail: steve@indi.aci.uni-heidelberg.de 69126 Heidelberg | | www: http://www.rzuser.uni-heidelberg.de/~il1 Germany | +---------------------------------------------------------------------+ From chemistry-request@www.ccl.net Wed Sep 9 10:28:23 1998 Received: from campfire.rrz.Uni-Koeln.DE (2521@campfire.rrz.Uni-Koeln.DE [134.95.19.27]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA12589 Wed, 9 Sep 1998 10:28:16 -0400 (EDT) Received: (from acp59@localhost) by campfire.rrz.Uni-Koeln.DE (8.9.1a/8.9.1) id QAA00609; Wed, 9 Sep 1998 16:28:05 +0200 (MET DST) From: "Matthias Hloucha" Message-Id: <9809091628.ZM607@campfire.rrz.Uni-Koeln.DE> Date: Wed, 9 Sep 1998 16:28:05 +0200 X-Mailer: Z-Mail (3.2.1 10apr95) To: chemistry@www.ccl.net Subject: parallel md+mc Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Keywords: massive parallel computing (Cray T3E, MPI), molecular dynamics, monte carlo, lennard-jones mixture Dear colleagues, at the Central Institute for Applied Mathematics (ZAM), Juelich, Germany, we started a project to investigate massive parallel algorithms for molecular dynamic simulations. We want to simulate very many (O(10^6)) simple (LJ) particles. One important task is to construct an equilibrated start configuration before starting the md runs. Do you think it is resonable to use Monte Carlo techniques to equilibrate very many simple particles? Are you aware of any existing code in this area? Thank you very much for your kind consideration, Best wishes, Matthias From chemistry-request@www.ccl.net Wed Sep 9 19:55:52 1998 Received: from opium.q1.fcen.uba.ar (churca@opium.q1.fcen.uba.ar [157.92.31.21]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA20334 Wed, 9 Sep 1998 19:55:49 -0400 (EDT) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id UAA17345 for ; Wed, 9 Sep 1998 20:44:42 -0300 Date: Wed, 9 Sep 1998 20:44:41 -0300 (ARST) From: Adrian Turjanski To: CHEMISTRY@www.ccl.net Subject: Question about ZINDO and FE complexes In-Reply-To: <199809081830.AA26398@zeus.cooper.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I'm having some problems in minimazing Fe complexes geometries with ZINDO. I'm using Hyperchem-5. The geometries that I obtain are inconsistent. The complexes are FE(CN)5-L. Do anyone has some expierence with something like this? Thanks. Adrian From chemistry-request@www.ccl.net Thu Sep 10 12:49:51 1998 Received: from internet.us.pnu.com (gateway.pnu.com [146.240.240.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA00110 Thu, 10 Sep 1998 12:49:50 -0400 (EDT) From: Pil.H.Lee@am.pnu.com Received: by gateway.pnu.com id AA10812 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Thu, 10 Sep 1998 12:49:21 -0400 Received: by gateway.pnu.com (Internal Mail Agent-1); Thu, 10 Sep 1998 12:49:21 -0400 Mime-Version: 1.0 Date: Thu, 10 Sep 1998 12:40:16 -0400 Message-Id: <00022696.001444@am.pnu.com> Subject: catalyst question To: chemistry@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: cc:Mail note part Hi, Does anyone know the address of MSI's program catalyst user group and/or the program's technical support? Thanks. Pil H. Lee, Ph.D. pil.h.lee@am.pnu.com