From qojskd@uscmail.usc.es Tue Oct 1 05:13:26 1996 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.7.5/950822.1) id EAA06096; Tue, 1 Oct 1996 04:22:00 -0400 (EDT) Received: from [193.144.74.36] (qolera.usc.es) by uscmail.usc.es (5.67b/1.34) id AA15206; Tue, 1 Oct 1996 10:20:55 +0100 Date: Tue, 1 Oct 1996 10:20:55 +0100 Message-Id: <199610010920.AA15206@uscmail.usc.es> From: "F. Javier Sardina" To: CHEMISTRY@www.ccl.net Subject: SwaN-MR: 3.2.3 release Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: POPmail 2.3b5 Dear netters: It is a pleasure to announce that version 3.2.3 of the NMR processing program SwaN-MR is available, as a compressed-self-expanding file , (via anonymous ftp) >from the following repositories: qobrue.usc.es directory /ftp/pub/nmr/SwaN_MR_323 www.ccl.net directory /pub/chemistry/software/MAC/Swan-NR Or from the following gopher server: gopher://www.ccl.net:73/11/software/MAC/Swan-NR Please visit the SwaN-MR WWW home-page at: http://qobrue.usc.es/jsgroup/swan/swan.htm SwaN-MR is a FREEWARE program for the PowerMac. It processes and analyzes NMR spectra (1D to 4D, from Varian: XL, VXR, Gemini, Unity. Bruker: AC, AM, AMX. 20-bit files: Nicolet. Binary files: GE, MacFID and Chemagnetics. ASCII files: real part of transformed spectra). It is also very useful in annotating, printing and presenting spectra. The program has been written by: Dr. Giuseppe Balacco MENARINI RICERCHE s.p.a. Via Sette Santi, 3 I-50131 Firenze ITALY phone: 39 55 56 80 339 fax: 39 55 56 80 419 e-mail: qobala@usc.es In order to use SwaN-MR you need to write a SIGNED AND DATED LETTER (no fax or e-mail messages) to Dr. Balacco requesting a LICENSE. There is no fee for the license. The program's capabilities include: Weighting (9 different window functions) FFT up to 256K points (real, complex, hypercompex, etc) Phase Correction (1 manual and 2 automatic options) Magnitude representation Baseline Correction (6 options, including 5th degree polynomials and trigonometric series) BasePlane correction Integration (manual and automatic in 1 and 2 dimensions) Least Squares Fitting (to Lorentzian or Gaussian functions) Quanto-mechanical simulations Fast Linear Prediction Digital Solvent Suppression T1 calculation (inversion recovery) Spectral Editing (algebraic addition and much more) Symmetrization Spectral simulation (up to 9 non-equivalent 1/2 spins -40 in total-) AND MANY MORE... Happy NMR processing. 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 DINO@martos.bme.hu Tue Oct 1 08:13:21 1996 Received: from nic.bme.hu for DINO@martos.bme.hu by www.ccl.net (8.7.5/950822.1) id IAA07037; Tue, 1 Oct 1996 08:06:10 -0400 (EDT) Received: from sonya.martos.bme.hu (sonya.martos.bme.hu [152.66.141.1]) by nic.bme.hu (8.7.5/8.7.3) with SMTP id NAA20419 for ; Tue, 1 Oct 1996 13:06:14 +0100 (MET) Received: from MARTOS/MAILQUEUE by sonya.martos.bme.hu (Mercury 1.13); Tue, 1 Oct 96 14:08:26 +0100 Received: from MAILQUEUE by MARTOS (Mercury 1.13); Tue, 1 Oct 96 14:08:23 +0100 From: "Dino" Organization: Martos Flora Kollegium To: chemistry@www.ccl.net Date: Tue, 1 Oct 1996 14:08:05 +0100 Subject: Wiberg bond index X-Confirm-Reading-To: "Dino" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: Dear Netters! I'd like to know the exact definition of the Wiberg bond index, and some "user-friendly" explanation of that. Please help me! ********************** Dino, the punk panther ********************** From nowak@mailserv.rz.fh-merseburg.de Tue Oct 1 10:13:19 1996 Received: from mailserv.rz.fh-merseburg.de for nowak@mailserv.rz.fh-merseburg.de by www.ccl.net (8.7.5/950822.1) id JAA07585; Tue, 1 Oct 1996 09:28:26 -0400 (EDT) Date: Tue, 1 Oct 1996 15:24:54 +0200 (MESZ) From: Thomas Nowak To: CHEMISTRY@www.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 nowak@mailserv.rz.fh-merseburg.de Tue Oct 1 10:27:28 1996 Received: from mailserv.rz.fh-merseburg.de for nowak@mailserv.rz.fh-merseburg.de by www.ccl.net (8.7.5/950822.1) id JAA07575; Tue, 1 Oct 1996 09:26:04 -0400 (EDT) Date: Tue, 1 Oct 1996 15:22:25 +0200 (MESZ) From: Thomas Nowak To: CHEMISTRY@www.ccl.net Subject: Re: CCL: G94 Problem after updating the OS In-Reply-To: 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 a problem in G94. Must I really recompile the programm? Give some work around for that. Thanks Thomas From mn1@helix.nih.gov Tue Oct 1 12:13:28 1996 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.7.5/950822.1) id LAA08377; Tue, 1 Oct 1996 11:50:38 -0400 (EDT) Received: (from mn1@localhost) by helix.nih.gov (950413.SGI.8.6.12/8.6.12) id LAA14729 for CHEMISTRY@www.ccl.net; Tue, 1 Oct 1996 11:50:30 -0400 Date: Tue, 1 Oct 1996 11:50:30 -0400 From: "M. Nicklaus" Message-Id: <199610011550.LAA14729@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: G:Wavefunction Instability Dear CCL'ers, I am calculating, at the HF/6-311G** level in Gaussian 94, the divalent cation Mg++ complexed with the hydroxyl groups of catechol. Both catechol and the ion (should) have a spin multiplicity of 1, so that's what I used for the complex. At the current geometry, which was optimized with a smaller basis set, I performed a wavefunction stability test (keyword "Stable"). I got the message The wavefunction has an RHF -> UHF instability. Running a "Stable=Opt" job produced a stable wavefunction at a slightly lower energy. The differences are not huge: the energy is lowered by 1.45 kcal/mol, and the changes in the charge on the Mg++ ion (both Mulliken and NPA) are less than 10^-3. (Interestingly, the complex of Mg++ with the aromatic ring of the catechol molecule did not show any wavefunction instability.) Using UHF instead of (R)HF, while keeping mult. = 1, produced exactly identical results compared with the HF calculations, both with and without the keyword "Stable=Opt". The spin contamination produced by the wavefunction optimization is Annihilation of the first spin contaminant: S**2 before annihilation 0.3882, after 0.2298 Before I burn weeks' worth of CPU cycles on potentially unnecessary and/or meaningless calculations, I'd like to ask for advice on: (a) Are these results a reason for concern, i.e. does S**2 = 0.3882/0.2298 mean that the optimized wavefunction is useless; or, on the other hand, does the small energy change of only 1.45 kcal/mol mean that I shouldn't even bother optimizing the wavefunction? (b) Since I intend to optimize the geometry of the complex at the HF/6-311G** level, is it possible the the wavefunction instability will go away anyway after that? [I guess I could simply try that, but see (c).] (c) If I (should) use "Stable=Opt", how do I combine that with the geometry optimization? Can you use both in the same job? If so, when does G94 do the wavefunction optimization; i.e., (only) for the initial geometry, and/or for each intermediate geometry, and/or (only) for the final geometry? This would appear to have a major impact on the CPU time used. If you can't combine "Stable=Opt" and geometry optimization in a single job, how should one proceed? (d) Any other comments, ideas, suggestions or warnings concerning this problem? I'll summarize useful answers. Thanks in advance to all who'll respond. Marc ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA WWW: http://www.nci.nih.gov/intra/lmch/MCNBIO.HTM ------------------------------------------------------------------------ From chpajt@bath.ac.uk Tue Oct 1 14:13:23 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id NAA09140; Tue, 1 Oct 1996 13:49:43 -0400 (EDT) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Tue, 1 Oct 1996 18:49:39 +0100 Date: Tue, 1 Oct 1996 18:49:33 +0100 (BST) From: A J Turner To: A J Turner cc: chemistry@www.ccl.net Subject: Re: CHARMM on dec - io problems In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have a dec axp2000 runnig osf 3.1 When I try and read a CHARMM unformatted file generated by this machine back into CHARMM I get forrtl: severe (257): formatted I/O to unit open for unformatted transfers, unit 77, file /bigdisk/scratch/turner/io_3_9401 Can any of you shed some light on this problem Thanks for any help Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From news@hp.fciencias.unam.mx Tue Oct 1 23:13:26 1996 Received: from hp.fciencias.unam.mx for news@hp.fciencias.unam.mx by www.ccl.net (8.7.5/950822.1) id WAA10923; Tue, 1 Oct 1996 22:52:09 -0400 (EDT) Received: (from news@localhost) by hp.fciencias.unam.mx (8.7.6/8.6.11) id VAA27975; Tue, 1 Oct 1996 21:50:09 -0600 (CST) To: bionet-announce@uunet.uu.net Path: latina.chem.cinvestav.mx!antunez From: Sandra Antunez Newsgroups: mex.ciencia,sci.chem,bionet.announce Subject: Latinamerican Chemistry Net Date: Tue, 1 Oct 1996 21:53:07 -0600 Organization: A Poorly Internet Site. Lines: 19 Message-ID: NNTP-Posting-Host: latina.chem.cinvestav.mx Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE To: chemistry@www.ccl.net In-Reply-To: Dear netters: I would like to invite all chemists who are willing to contribute chemistry teaching materials for distribution at the Latinamerican Chemistry Net web site (http://www.relaq.mx). We are particularly interested in materials developed in MS PowerPoint or HTML, although ascii and other wordprocessor formats are welcome. We are considering the translation of selected materials to Spanish. The original author retains copyright, but must authorize the Latin American Chemistry Net in writing to distribute the materials from its site. Thanks!=20 Sandra Ant=FAnez Webmaster Latinamerican Chemistry Net =20 From antunez@chem.cinvestav.mx Tue Oct 1 23:22:18 1996 Received: from latina.chem.cinvestav.mx for antunez@chem.cinvestav.mx by www.ccl.net (8.7.5/950822.1) id WAA10919; Tue, 1 Oct 1996 22:52:01 -0400 (EDT) Received: from latina.chem.cinvestav.mx by latina.chem.cinvestav.mx (SMI-8.6/SMI-SVR4) id VAA22048; Tue, 1 Oct 1996 21:53:15 -0600 Newsgroups: mex.ciencia,sci.chem,bionet.announce Date: Tue, 1 Oct 1996 21:53:07 -0600 (CST) From: Sandra Antunez To: chemistry@www.ccl.net Subject: Latinamerican Chemistry Net In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Dear netters: I would like to invite all chemists who are willing to contribute chemistry teaching materials for distribution at the Latinamerican Chemistry Net web site (http://www.relaq.mx). We are particularly interested in materials developed in MS PowerPoint or HTML, although ascii and other wordprocessor formats are welcome. We are considering the translation of selected materials to Spanish. The original author retains copyright, but must authorize the Latin American Chemistry Net in writing to distribute the materials from its site. Thanks!=20 Sandra Ant=FAnez Webmaster Latinamerican Chemistry Net =20