From ccl@www.ccl.net Tue Oct 1 05:13:17 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.7.5/950822.1) id EAA06161; Tue, 1 Oct 1996 04:42:23 -0400 (EDT) Received: from mailserv.rz.fh-merseburg.de for nowak@mailserv.rz.fh-merseburg.de by bedrock.ccl.net (8.7.6/950822.1) id EAA20628; Tue, 1 Oct 1996 04:42:21 -0400 (EDT) Date: Tue, 1 Oct 1996 10:38:44 +0200 (MESZ) From: Thomas Nowak To: CHEMISTRY@ccl.net Subject: CCL: G94 Problem after updating the OS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, We have a little problem after updating our system (RS6000) form AIX 3.2 to AIX 4.1. Now our Gaussian94 (compiled with AIX3.2) breaks with a message: lock-new-file: No locks available fname=/u/cm/cmral/G94/tmp/g94-14908.rwf lock-new-file Can everybody tell me if that is a problem of configuration of AIX or of G94. Must I really recompile the programm? Thanks Thomas From qojskd@uscmail.usc.es Tue Oct 1 05:13:22 1996 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.7.5/950822.1) id EAA06092; Tue, 1 Oct 1996 04:18:18 -0400 (EDT) Received: from [193.144.74.36] (qolera.usc.es) by uscmail.usc.es (5.67b/1.34) id AA14922; Tue, 1 Oct 1996 10:17:21 +0100 Date: Tue, 1 Oct 1996 10:17:21 +0100 Message-Id: <199610010917.AA14922@uscmail.usc.es> From: "F. Javier Sardina" To: CHEMISTRY@www.ccl.net Subject: Freeware for NMR data processing on PC's Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: POPmail 2.3b5 Dear netters: We are pleased to introduce MestRe-C 1.0 (Magnetic Resonance Companion) for WINDOWS95, our (freeware) program, for processing NMR data. MestRe-C processes and analyzes 1D FID's and spectra from Bruker and Varian instruments (it can also import NUTS files). It implements several filters and Fourier transforms, phase and baseline corrections, integrations, peak picking, etc. The program is now available from ftp://qobrue.usc.es/pub/nmr/MestRe-C and ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS95/MestRe-C Further information about the program can be found in our home page: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html Please send your suggestions for improvements, comments and bug reports to: F. Javier Sardina Departamento de Quimica Organica Universidad de Santiago de Compostela 15706 Santiago de Compostela SPAIN e-mail: qojskd@usc.es We are currently working on a version capable of processing 2D spectra and import data from other instruments. Any help with this task will be greatly appreciated. Happy NMR data processing F. Javier Sardina, J. Carlos Cobas and Jacobo Cruces F. Javier Sardina Phone: 34-81-563100. Ext. 14234 Departamento de Quimica Organica Phone: 34-81-591085 Universidad de Santiago de Compostela Fax: 34-81-595012 15706 Santiago de Compostela E-mail: qojskd@usc.es SPAIN http://qobrue.usc.es/jsgroup/js-eng.html From ccl@www.ccl.net Tue Oct 1 12:13:23 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.7.5/950822.1) id LAA08386; Tue, 1 Oct 1996 11:53:48 -0400 (EDT) Received: from alef.in.irb.hr for kiralj@olimp.irb.hr by bedrock.ccl.net (8.7.6/950822.1) id LAA00405; Tue, 1 Oct 1996 11:53:43 -0400 (EDT) From: Received: from olimp.irb.hr (olimp.irb.hr [161.53.128.17]) by alef.in.irb.hr (8.7.5/8.7.3) with SMTP id QAA17884 for ; Tue, 1 Oct 1996 16:53:22 +0100 (MET) Received: by olimp.irb.hr (MX V4.1 VAX) id 63; Tue, 01 Oct 1996 16:53:19 MET-DST Date: Tue, 01 Oct 1996 16:53:18 MET-DST To: CHEMISTRY@ccl.net Message-ID: <009A9341.82B46422.63@olimp.irb.hr> Subject: MM3 tors. paramenters needed Dear Netters, where can I find out or how can I generate the torsional paremeters for 3-2-2-6 dihedral angle in Allinger's MM3(92)? 3 is Csp2 carbonyl, 2 is Csp2 alkene, and 6 is O from C-O-H. I shall appreciate any help or suggestion Rudolf ---------------------------- Rudolf Kiralj Rudjer Boskovic Institute P.O.B. 1016 HR-10001 Zagreb, Croatia e-mail: kiralj@olimp.irb.hr ---------------------------- From ccl@www.ccl.net Tue Oct 1 15:13:23 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.7.5/950822.1) id OAA09434; Tue, 1 Oct 1996 14:52:05 -0400 (EDT) Received: from rutchem.rutgers.edu for sauers@rutchem.rutgers.edu by bedrock.ccl.net (8.7.6/950822.1) id OAA05945; Tue, 1 Oct 1996 14:52:04 -0400 (EDT) Received: from 128.6.1.209 (chem-mac-76.rutgers.edu [128.6.1.209]) by rutchem.rutgers.edu (Sendmail 8.6.10 Rutgers Department of Chemistry/8.6.10) with SMTP id SAA07076 for ; Tue, 1 Oct 1996 18:51:54 GMT Message-ID: <32517754.6B8B@rutchem.rutgers.edu> Date: Tue, 01 Oct 1996 14:56:23 -0500 From: "Ronald R. Sauers" Reply-To: sauers@rutchem.rutgers.edu Organization: Rutgers University X-Mailer: Mozilla 3.0 (Macintosh; I; PPC) MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: IGLO-Where can I find it? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I am trying to locate the IGLO program to do some magnetic susceptibility, chemical shift calculations, etc. Can someone tell me how to gain access to it? Thanks, rrsauers From qocruces@usc.es Tue Oct 1 15:13:28 1996 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.7.5/950822.1) id OAA09264; Tue, 1 Oct 1996 14:14:50 -0400 (EDT) Received: from qobrue.usc.es.usc.es (qobrue.usc.es) by uscmail.usc.es (5.67b/1.34) id AA17221; Tue, 1 Oct 1996 20:14:16 +0100 Date: Tue, 1 Oct 1996 20:14:16 +0100 Message-Id: <199610011914.AA17221@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: qocruces@usc.es (Jacobo Cruces) Subject: MestRe-C: Freeware for NMR data processing Dear netters: We are pleased to introduce MestRe-C 1.0 (Magnetic Resonance Companion) for WINDOWS95, our (freeware) program, for processing NMR data. MestRe-C processes and analyzes 1D FID's and spectra from Bruker and Varian instruments (it can also import NUTS files). It implements several filters and Fourier transforms, phase and baseline corrections, integrations, peak picking, etc. The program is now available from ftp://qobrue.usc.es/pub/nmr/MestRe-C and ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS95/MestRe-C Further information about the program can be found in our home page: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html Please send your suggestions for improvements, comments and bug reports to: F. Javier Sardina Departamento de Quimica Organica Universidad de Santiago de Compostela 15706 Santiago de Compostela SPAIN e-mail: qojskd@usc.es We are currently working on a version capable of processing 2D spectra and import data from other instruments. Any help with this task will be greatly appreciated. Happy NMR data processing F. Javier Sardina, J. Carlos Cobas and Jacobo Cruces Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qocruces@uscmail.usc.es