From qojskd@uscmail.usc.es Sat Mar 15 14:29:32 1997 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.8.3/950822.1) id NAA27825; Sat, 15 Mar 1997 13:43:54 -0500 (EST) Received: from [193.144.74.64] (qojskd.usc.es) by uscmail.usc.es (5.67b/1.34) id AA14704; Sat, 15 Mar 1997 19:44:42 +0100 Date: Sat, 15 Mar 1997 19:44:42 +0100 Message-Id: <199703151844.AA14704@uscmail.usc.es> From: "F. Javier Sardina" To: chemistry@www.ccl.net Subject: Freeware for NMR data processing Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: POPmail 2.3b5 Dear netters: The latest version of the freeware NMR data processing program MestRe-C (1.2.1 for Windows 95) has just been released. It can be retrieved from any of the following anonymous ftp repositories: ftp://qobrue.usc.es/nmr/mestrec ftp.uniovi.es/pub/win95/nmr ftp.rediris.es/software/incoming/science/nmr/mestrec ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS95/MestRe-C *What's new in MestRe-C 1.2.1* -A GE/Nicolet (NT/QE/GN) converter has been added -Automatic reference (only available in Bruker and Varian files) -Capabilities to export high-quality graphic images as windows metafiles -A Multiple Point Baseline Correction option -A Byte Swap command to perform a swap of all bytes in every word -The printing routine has been improved -New visual options have been added to the workspace window that offer choices about how to view your FID/Spectrum: -Dual display zoom -Grid -Several bugs have been fixed in the Aspect and Nuts converters Happy NMR data processing F. Javier Sardina F. Javier Sardina Phone: 34-81-591085 Departamento de Quimica Organica 34-81-563100. Ext 14234 Universidad de Santiago de Compostela Fax: 34-81-595012 or 34-81-591091 15706 Santiago de Compostela e-mail: qojskd@usc.es SPAIN http://qobrue.usc.es/jsgroup/Js-eng.html From bruno@antas.agraria.uniss.it Sun Mar 16 11:29:44 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id LAA03067; Sun, 16 Mar 1997 11:22:29 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA069319377; Sun, 16 Mar 1997 17:22:57 +0100 Date: Sun, 16 Mar 1997 17:19:34 +0100 (NFT) From: "Dr. Bruno Manunza" To: chemistry@www.ccl.net Subject: A little request from Mexico. (fwd) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Dear CCLers, =09I've received this message and I forward it to the list hoping=20 someone can answer to the author. =09regards Bruno Manunza ---------- Forwarded message ---------- Date: Fri, 14 Mar 1997 15:58:05 +0600 From: Rafael Castillo To: "Dr. Bruno Manunza" Subject: A little request from Mexico. >Dear Sir: I=B4m student of Master degree in Medicinal Chemistry from U.= N.A.M. and I want to study a Ph. D. in Computer Aid Design in Pharmacy fiel= d, I=B4m thinking to take in Europe but I don=B4t Know about the schools, s= o I would appreciated if you con give me clue about them, which is the best= school in Europe and if you have a internet link. best regards. Sergio Rodriguez Morales.=20 > > > ***************************************************************************= *********************************************** Sergio Rodr=EDguez Morales =20 Departamento de Farmacia Facultad de Qu=EDmica. U.N.A.M. M=E9xico. D.F. Ciudad Universitaria, Delegaci=F3n Coyoacan C.P. 04510 e-Mail: rafaelc@servidor.unam.mx=20 ***************************************************************************= *********************************************** Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From amasunov@email.gc.cuny.edu Sun Mar 16 21:29:48 1997 Received: from gaudi.gc.cuny.edu for amasunov@email.gc.cuny.edu by www.ccl.net (8.8.3/950822.1) id UAA05269; Sun, 16 Mar 1997 20:43:56 -0500 (EST) Received: from broadway.gc.cuny.edu (broadway.gc.cuny.edu) by GAUDI.GC.CUNY.EDU (PMDF V5.0-6 #18284) id <01IGL0SN89YO00JAPU@GAUDI.GC.CUNY.EDU>; Sun, 16 Mar 1997 20:43:54 -0400 (EDT) Received: from localhost (amasunov@localhost) by broadway.gc.cuny.edu (8.8.5/ankDU-96) with SMTP id UAA31596; Sun, 16 Mar 1997 20:43:52 -0500 (EST) Date: Sun, 16 Mar 1997 20:43:52 -0500 (EST) From: Artem Masunov Subject: RE: crystal packing calculations and programs X-Sender: amasunov@broadway.gc.cuny.edu To: "Dr. Douglas A. Smith" Cc: dsmith@CTCnet.Net, Computational Chemistry List Reply-to: Artem Masunov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT From "Dr. Douglas A. Smith" : >What are the options when one does not have the crystal structure available? >Can one reasonably start from a high quality ab initio calculation on a >single molecule (gas phase) and use that structure to pack a crystal? If >one does, what is the likelihood of getting the crystal structure correct? >Or does one need to perform ab initio calculations in the periodic solid >(e.g., CRYSTAL 95 calculations) before performing crystal packin(e.g., >CRYSTAL 95 calculations) before performing crystal packing? > >What packages are out there, commercial and "public domain" (free, QCPE, >etc.) that can perform crystal packing calculations? I would like to >predict space group, density, lattice energy, etc. Dear Dowg, I just sent you a summary I posted on CCL a year ago, which has all details. In general, there are two approaches to predict unknown crystal structures: to build clusters and infinite agglomerates (1,2,3D) imposing some crystallographic symmetry elements (free package PROMET from Gavezzotti), or to guess a lot of random structures and optimize them using simulated annealing to reduce large number of local minima (commercial packages from MSI, D.Williams, and J.Perlstein). Polymorph predictor Cirrus2 from MSI is the most famous and most expensive. None of the approaches guarantees correct result. If you are interested in practical result, rather than in academic excersise, you will be better off by analizing known crystal structures of analogs using Cambridge Database. All programs above use empirical force fields. To parametrize a force field takes a lot of efforts, and there are several systems available for specific classes (peptides, carbohydrates etc.). It is very dangerous to use only one crystal structure to parametrize FF, since not all mutual orientations are taken into account. Ab initio calculations will NOT help. Except for atomic charges, there is no easy way to calculate force field parameters from the wavefunction. You can not run CRYSTAL before you know the 3D-structure. Besides, the version being distributed now has no optimization implemented. Semiempirical calculations are possible, but they are less reliable than the good force field. Hope this helps. If you need more details, please let me know. Yours, Artem > __ _________ > / \ / _ _ \ Artem.Masunov@hunter.cuny.edu > / \\ \\ \\ \ Chemistry Department, Hunter College > / /\ \\ \\ \\ \ City University of New York > / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 > /__/\__/\__\\__\\__\\__\ Tel: (212) 772-5751, Fax: (212) 772-5332 > \__\/ \/__//__//__//__/ Bpr: 91-777-333-91, that is (917) 773-3391 > > I know you believe you understand what you think I said, but I am not > sure you realize that what you heard is not what I meant. (Gaussian92)