From chemistry-request@server.ccl.net Mon Nov 29 06:38:31 1999 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA31139 for ; Mon, 29 Nov 1999 06:38:28 -0500 Received: from localhost (noronha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with SMTP id IAA54113 for ; Mon, 29 Nov 1999 08:32:00 -0200 Date: Mon, 29 Nov 1999 08:31:59 -0200 (BDB) From: antonio luiz oliveira de noronha To: chemistry@ccl.net Subject: Beowulf Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I would thank all ccl firends that answer my question. Thank you uall. Best Regards ___________________________________________________________________ | | |Antonio Luiz Oliveira de Noronha - noronha@dedalus.lcc.ufmg.br | |Medicinal Chemistry of Organotin Compounds | |NEQUIM - Medicinal Chemistry Group | |Chemistry Departament - DQ | |UFMG - Federal University of Minas Gerais - Brazil | |Av. Antonio Carlos, 6627 - Campus Pampulha | |CEP 31270-901 - Belo Horizonte - MG - Brazil | |VOICE +55 31 499 5765 - FAX +55 31 499 5700 | |___________________________________________________________________| From chemistry-request@server.ccl.net Mon Nov 29 07:01:51 1999 Received: from sirio.cineca.it (sirio.cineca.it [193.204.121.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA32107 for ; Mon, 29 Nov 1999 07:01:50 -0500 Received: (from abc0@localhost) by sirio.cineca.it (8.9.3/8.9.3/SIRIO.CINECA.IT 2.0) id LAA02678; Mon, 29 Nov 1999 11:59:23 +0100 (MET) Date: Mon, 29 Nov 1999 11:59:23 +0100 (MET) From: Sigismondo Boschi Reply-To: Sigismondo Boschi To: CCL Subject: what is a CXF file? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, It should be a (I hope standard) chemistry structure data format. Has someone of you any information about it? Many thanks Sigismondo Boschi ------------------------------------------------------------------------- |Sigismondo Boschi, Ph.D. |tel: +39 051 6171559 | |CINECA (High Performance Systems) |fax: +39 051 6137273 - 6132198 | |via Magnanelli, 6/3 |e-mail: s.boschi@cineca.it | |40033 Casalecchio di Reno (BO)-ITALY |WWW: http://www.cineca.it | ------------------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Nov 29 13:16:41 1999 Received: from milin3.leeds.ac.uk (milin3.leeds.ac.uk [129.11.138.36]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA01315 for ; Mon, 29 Nov 1999 13:16:40 -0500 Received: (from stuartg@localhost) by milin3.leeds.ac.uk (8.9.3/8.8.7) id RAA18961 for chemistry@ccl.net; Mon, 29 Nov 1999 17:12:26 GMT Date: Mon, 29 Nov 1999 17:12:26 +0000 From: Stuart Green To: chemistry@ccl.net Subject: Amber Leap and RedHat 6.0 Message-ID: <19991129171225.A18932@milin3.leeds.ac.uk> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.4us I've managed to compile most Amber 5.01 (as distributed by Oxford Molecular) under RedHat-6.0. I have a few problems with Leap. The Widget Creation Library fails to generate a appropriate Makefile with xmkmf. I get the following errors:- mv -f Makefile Makefile.bak imake -DUseInstalled -I/usr/X11R6/lib/X11/config In file included from Imakefile:30, from /usr/X11R6/lib/X11/config/Imake.tmpl:1437, from Imakefile.c:13: ../Leap_lib.tmpl:10: warning: `NormalLibX' redefined ../Leap_lib.tmpl:6: warning: this is the location of the previous definition Anybody have a solution to this one? Thanks, Stuart -- Stuart M. Green S.M.Green@chem.leeds.ac.uk School of Chemistry University of Leeds Tel +44 113 233 6596 Leeds, LS2 9JT, England Fax +44 113 233 6565 From chemistry-request@server.ccl.net Mon Nov 29 15:36:10 1999 Received: from mercury.chem.nwu.edu (rassolov@mercury.chem.nwu.edu [129.105.116.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA02131 for ; Mon, 29 Nov 1999 15:36:10 -0500 Received: from localhost by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id NAA13319 for ; Mon, 29 Nov 1999 13:29:51 -0600 (CST) Date: Mon, 29 Nov 1999 13:29:51 -0600 (CST) From: Vitaly Rassolov To: Computational Chemistry List Subject: He2(2+) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: Does anyone know if the doubly positively charged helium dimer has been observed experimentally? The NIST database (http://webbook.nist.gov) gives the calculated bond distance and mentions that "He2++ has not yet been found mass- spectrometrically, nor has its spectrum been observed"; yet the referee to our paper mentions that it is an observable ion. A reference, even vague, would be most appreciated. _______ Vitaly Rassolov rassolov@chem.nwu.edu Chemistry Department tel. (847) 491-3423 Northwestern University fax (847) 491-7713 From chemistry-request@server.ccl.net Mon Nov 29 13:17:45 1999 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA01321 for ; Mon, 29 Nov 1999 13:17:44 -0500 Received: from moka.ccr.jussieu.fr (moka.ccr.jussieu.fr [134.157.1.23]) by shiva.jussieu.fr (8.9.3/jtpda-5.3.2) with ESMTP id SAA02561 for ; Mon, 29 Nov 1999 18:11:14 +0100 (CET) Received: from (geb@localhost) by moka.ccr.jussieu.fr (8.9.1a/jtpda-5.3.2) id SAA41232 ; Mon, 29 Nov 1999 18:11:13 +0100 From: geb@ccr.jussieu.fr (Gerard BOUREAU) Message-Id: <199911291711.SAA41232@moka.ccr.jussieu.fr> Subject: bp6 dual socket To: chemistry@ccl.net Date: Mon, 29 Nov 1999 18:11:12 +0100 (NFT) Cc: geb@ccr.jussieu.fr (Gerard BOUREAU) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit dear ccl readers does anybody uses bp6 dual socket 370 motherboard with two 500 MHz celerons. price looks attractive. It should work under linux. Thank you for your answers -- gerard boureau Laboratoire de chimie physique (UPMC-Paris 6) 11, rue Pierre et Marie Curie 75231 Paris cedex 5 e-mail geb@ccr.jussieu.fr tel 01 44 27 62 55 ou 01 44 27 66 27 fax 01 44 27 62 26 From chemistry-request@server.ccl.net Mon Nov 29 18:21:08 1999 Received: from wavefun.com (wave-fw.wavefun.com [209.125.133.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA03056 for ; Mon, 29 Nov 1999 18:21:07 -0500 From: yu@wavefun.com Date: Mon, 29 Nov 1999 14:15:24 -0800 Message-Id: <9911291415.ZM23527@wavefun.com > X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: CHEMISTRY@ccl.net Subject: RE:boron PM3 parameters Cc: ccl@MFD42U02.U-3MRS.FR Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Nov 26, 5:12pm, Computational chemistry list wrote: > Subject: CCL:boron PM3 parameters > Dear ccl'ers > > I would like to know if boron PM3 parameters exists, and boron-magnesium > parameters. > > Thanks > > -- > ***************************************************************** > SREP Laboratory > Structure et reactivite des especes paramagnetiques > Groupe de chimie theorique > Universite de Provence, Marseille, France > E-mail: ccl@carro.u-3mrs.fr > Phone # : (ext) + 04-91-28-84-14 > FAX # : (ext) + 04-91-98-85-12 > ***************************************************************** Yes, boton PM3 parameters exists. You can download it from our ftp site: ftp@wavefun.com -- +-----------------------+------------------+-------------------------+ |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------------------------+ From chemistry-request@server.ccl.net Mon Nov 29 18:40:14 1999 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA03166 for ; Mon, 29 Nov 1999 18:40:14 -0500 Received: from ac.rwth-aachen.de (zosia.dorf.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-12 #D3869) with ESMTP id <01JIXEPJNZFE0009RB@mail.rwth-aachen.de> for CHEMISTRY@ccl.net; Mon, 29 Nov 1999 23:35:26 +0100 Date: Tue, 30 Nov 1999 00:33:23 +0100 From: Krzysztof Radacki Subject: GaussView Sender: krzys@mail.rwth-aachen.de To: CCL Message-id: <38430D43.FE4B5A5E@ac.rwth-aachen.de> Organization: RWTH Aachen MIME-version: 1.0 X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.12-20 i686) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi CCl, short question. Has somebody noticed some restriction of directory structure in GaussView 2.0? I've observed that if I have more subdirectories gaussview shows me empty "file" field in "open file" dialog. I don't know if it's general problem or just NFS in our computation center. regards Krzys From chemistry-request@server.ccl.net Mon Nov 29 20:36:27 1999 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.64.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA03929 for ; Mon, 29 Nov 1999 20:36:27 -0500 Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with SMTP id TAA24291 for ; Mon, 29 Nov 1999 19:29:51 -0500 (EST) Date: Mon, 29 Nov 1999 19:29:51 -0500 (EST) From: "C.F. Matta" To: chemistry@ccl.net Subject: Superimposing 2 Molecules Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody Is there a free (or inexpensive) software to superimpose a floppy structure (F) on a rigid template structure (R). The objective is to obtain a geometry of (F) in a conformation that mimic (R) as closely as possible (in a least square sense). One should be able to obtain the best superimposition of atoms of (F) to their equivalents in (R), by modifying the torsion angles of (F). Not all atoms in (F) have to have equivalent atoms in (R). Regions of (F) that do not have equivalent atoms in (R) (but fall within 2 regions that are say FI and FII) should be allowed to twist in such a way as to preserve the relative distances and orientations of FI and FII. Am I asking for too much and should consider writing the code myself (in which case, any suggestions for algorithms/references)? Thank you very much. I will summarize your answers. Cherif ....................................................................... Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University Hamilton, Ontario, CANADA L8S 4M1. .......................................................................