From chemistry-request@server.ccl.net Tue Oct 17 13:17:20 2000 Received: from dqo.fcq.unc.edu.ar (root@dqo.fcq.unc.edu.ar [200.16.18.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA05404 for ; Tue, 17 Oct 2000 13:16:59 -0400 Received: from fer-net.fcq.unc.edu.ar (IDENT:marcos@fer-net.fcq.unc.edu.ar [200.16.18.6]) by dqo.fcq.unc.edu.ar (8.9.3/8.9.3) with SMTP id OAA13975 for ; Tue, 17 Oct 2000 14:10:23 -0300 From: Marcos Villarreal To: chemistry@ccl.net Subject: Q Date: Tue, 17 Oct 2000 14:06:20 -0400 X-Mailer: KMail [version 1.0.17] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <00101714163700.02665@fer-net.fcq.unc.edu.ar> Content-Transfer-Encoding: 8bit Hello, I am wondering if anyone in the list is using the Q molecular dynamics program (http://aqvist.bmc.uu.se/) on Linux. Un saludo, ----------------------------------------------- PhD student Marcos Villarreal Departamento de Quimica Biologica. Facultad de Ciencias Quimicas. Universidad Nacional de Cordoba. Argentina. From chemistry-request@server.ccl.net Tue Oct 17 16:48:33 2000 Received: from wavefun.com ([216.217.70.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA06891 for ; Tue, 17 Oct 2000 16:48:33 -0400 From: yu@wavefun.com Date: Tue, 17 Oct 2000 13:47:43 -0700 Message-Id: <10010171347.ZM20653@wavefun.com > In-Reply-To: "Carlos Frederico" "CCL:PM3 parameters for Pb" (Oct 16, 8:57pm) References: <001401c037c4$82dfda00$02aa000a@prg-quimica-02.ucb.br> X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: "Carlos Frederico" Subject: Re: CCL:PM3 parameters for Pb Cc: chemistry@ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Oct 16, 8:57pm, Carlos Frederico wrote: > Subject: CCL:PM3 parameters for Pb > > Hi all. > Does anyone have the parameters for Pb or Pb+2 in the PM3d method? > I'am using it in the Spartan PRO program and trying to model some > complexes with it. > Thanks in advance. > Fred. James Steward published his PM3 parameters for Pb in "Journal of Computational Chemistry" (vol12, No.3, 320(1991)). If you use Spartan PRO, the parameters are built in there. You just need to build your molecules and submit to calculate. Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (949)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (949)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92612 | \/ | Lao-tzu (604-531 B.C.)| +----------------------http://www.wavefun.com------------------------+