From modrego@ICMA0.UNIZAR.ES Thu Feb 17 08:25:36 1994 Received: from ICMA0 for modrego@ICMA0.UNIZAR.ES by www.ccl.net (8.6.4/930601.1506) id HAA12356; Thu, 17 Feb 1994 07:38:48 -0500 Message-Id: <199402171238.HAA12356@www.ccl.net> Date: Thu, 17 Feb 1994 13:42:14 +0200 From: modrego@ICMA0.UNIZAR.ES (Javier Modrego, Depto. Quimica Inorganica) To: CHEMISTRY@ccl.net Subject: NMR programs for the mac X-VMS-To: SMTP%"CHEMISTRY@ccl.net" X-VMS-Cc: MODREGO I am looking for NMR spectroscopy programs for the mac, either commercial or free. I would like to know about their capabilities, hardware requirements, importation of spectral data and how to get them. I have heard about one called MacNMR but I know just the name. Can anybody out there help me? Thanks. ****************************************************************************** Javier Modrego Department of Inorganic Chemistry University of Zaragoza E-mail: modrego@icma0.unizar.es ****************************************************************************** From BLANKENS@B.PSC.EDU Thu Feb 17 11:25:16 1994 Received: from B.PSC.EDU for BLANKENS@B.PSC.EDU by www.ccl.net (8.6.4/930601.1506) id LAA14646; Thu, 17 Feb 1994 11:15:36 -0500 From: Date: Thu, 17 Feb 1994 11:15:33 -0500 (EST) To: chemistry@ccl.net CC: DEERFIELD@B.PSC.EDU, MMADRID@B.PSC.EDU, CONNIFF@B.PSC.EDU, KOPKO@B.PSC.EDU, BLANKENS@B.PSC.EDU Message-Id: <940217111533.20427816@B.PSC.EDU> Subject: Posting PSC Supercomputing Workshops We would appreciate your posting on your supercomputing network the following Pittsburgh Supercomputing Center biomedical training workshops. Thank you, Nancy Blankenstein, Biomedical Administrator, PSC July 24-27, 1994 Computational X-Ray Crystallography Supercomputing Training Workshop for Biomedical Researchers Pittsburgh Supercomuting Center Application deadline: May 24, 1994 Contact: Nancy Blankenstein, Biomedical Administrator blankens@psc.edu (please provide US postal address) or (412) 268-4960 August 8-12, 1994 Heterogeneous Supercomputing Techiques Workshop for Biomedical Researchers Pittsburgh Supercomuting Center Application deadline: July 1, 1994 Contact: Nancy Blankenstein, Biomedical Administrator blankens@psc.edu (please provide US postal address) or (412) 268-4960 From rbw@msc.edu Thu Feb 17 12:25:04 1994 Received: from noc.msc.edu for rbw@msc.edu by www.ccl.net (8.6.4/930601.1506) id MAA15408; Thu, 17 Feb 1994 12:18:48 -0500 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA06700; Thu, 17 Feb 94 11:18:47 -0600 Received: by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA07353; Thu, 17 Feb 94 11:18:47 -0600 Date: Thu, 17 Feb 94 11:18:47 -0600 From: rbw@msc.edu (Richard Walsh) Message-Id: <9402171718.AA07353@uh.msc.edu> To: chemistry@ccl.net Subject: Obtaining/licensing MOLPRO (CRAY version) ... To the computational chemistry oracle ... With whom would I best pursue MOLPRO for use by the academic and/or commercial users at our site. Thank you, Richard Walsh Chemistry Applications Group Minnesota Supercomputer Center (612)-337-3467 From setlik@acsu.buffalo.edu Thu Feb 17 12:42:28 1994 Received: from lictor.acsu.buffalo.edu for setlik@acsu.buffalo.edu by www.ccl.net (8.6.4/930601.1506) id MAA15296; Thu, 17 Feb 1994 12:05:43 -0500 Received: from localhost (setlik@localhost) by lictor.acsu.buffalo.edu (8.6.4/8.6.4) id MAA24476 for CHEMISTRY@ccl.net; Thu, 17 Feb 1994 12:05:31 -0500 Date: Thu, 17 Feb 1994 12:05:31 -0500 From: "Robert F. Setlik" Message-Id: <199402171705.MAA24476@lictor.acsu.buffalo.edu> To: CHEMISTRY@ccl.net Subject: ques to molscript users Hi netters, I am trying to make a MOLSCRIPT picture with both protein and nucleic acid structurees with protein in ball-and-sick and NA in line. First the NA stuff, I currentlu have the expression: bonds in type G; bonds in type C; bonds in type A; but since I specify the bases separately, I do not get the bond between the P and O3' of adjacent residues. I then tried to follow this with the statement: bonds require atom O*' and atom P and require in type A and type C; to put in the bond. It does not work however; the 'and' between P and require gives me a syntax error. does anyone know what the problem is or has a better way of doing it? The protein stuff: I have a methionine in ball-and-stick, but do not get a bond to the sulfer. this can be fixed by increasing the allowed bond length, but puts in bonds between atoms that should not be bonded (eg, between the terminal H's of the side chain). If anyone has any ideas, or sample inputs to send, I would be grateful. I will summerize if the response is so interested. Rob Setlik .. From bob@bob.usuf2.usuhs.nnmc.navy.mil Thu Feb 17 14:25:29 1994 Received: from bob.usuf2.usuhs.nnmc.navy.mil for bob@bob.usuf2.usuhs.nnmc.navy.mil by www.ccl.net (8.6.4/930601.1506) id NAA16267; Thu, 17 Feb 1994 13:25:33 -0500 Received: by bob.usuf2.usuhs.nnmc.navy.mil; id AA12409; Thu, 17 Feb 1994 13:24:48 -0500 Date: Thu, 17 Feb 1994 13:24:48 -0500 From: Bob Williams Message-Id: <9402171824.AA12409@bob.usuf2.usuhs.nnmc.navy.mil> To: chemistry@ccl.net Subject: dipole moment derivatives / Raman intensities Dear Chemistry Net, Is there any software available for analytical calculations of dipole moment derivatives with respect to symmetry group coordinates? My interest is related to our efforts to calculate the transition dipole coupling interactions (off diagonal vibrational force constants) for peptides and proteins. I am also interested to know if anyone has developed some empirical rules for estimating non-resonance Raman intensities with respect to internal or symmetry coordinates. The theoretical Raman activities calculated by ab initio packages such as Gaussian are not very useful for our purposes. Bob Williams, Dept. of Biochemistry, USUHS bob@bob.usuf2.usuhs.nnmc.navy.mil From nittoli@pokey.chem.sunysb.edu Thu Feb 17 14:47:13 1994 Received: from pokey.chem.sunysb.edu for nittoli@pokey.chem.sunysb.edu by www.ccl.net (8.6.4/930601.1506) id OAA16933; Thu, 17 Feb 1994 14:15:05 -0500 Received: by pokey.chem.sunysb.edu (911016.SGI/920502.SGI) for chemistry@ccl.net id AA05201; Thu, 17 Feb 94 19:21:45 GMT Date: Thu, 17 Feb 94 19:21:45 GMT From: nittoli@pokey.chem.sunysb.edu (Thomas Nittoli) Message-Id: <9402171921.AA05201@pokey.chem.sunysb.edu> To: chemistry@ccl.net Subject: SESAM or SYBASE Hello Everyone, This message is about finding a program called SESAM or SYBASE that I have come across in Proteins:Structure, Function, and Genetics 11:59-76 (1991) by Huysmans, Richelle, and Wodak. SESAM is a relational database for the structure and sequence of macromolecules. It relates information such as conformational preferences of short sequence segments. In addition, there are several other tasks it can perform. I would appreciate any help in locating this program. Thanks in advance ___________________________________________ Thomas Nittoli Dept. of Chemistry State University of NY Stony Brook, NY 11794-3400 USA Phone: (516)632-7854 FAX: (516)632-7960 Internet: nittoli@pokey.chem.sunysb.edu From ramon@ce.ifisicam.unam.mx Thu Feb 17 22:25:09 1994 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.6.4/930601.1506) id VAA21107; Thu, 17 Feb 1994 21:30:10 -0500 Message-Id: <199402180230.VAA21107@www.ccl.net> Received: by ce.ifisicam.unam.mx (16.7/16.2) id AA04403; Thu, 17 Feb 94 20:36:53 -0600 From: Ramon Garduno Subject: Need program for Virial Coefs. To: chemistry@ccl.net (POST MSG's) Date: Thu, 17 Feb 94 20:36:52 CST Mailer: Elm [revision: 70.30] Hi netters: A friend of mine is asking your help in order to locate a program that could enable him to calculate the second virial coefficient for a given intermolecular potential. Any kind soul outthere?. Many thanks! -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 139-B | (73)111611 62191 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From jkl@ccl.net Thu Feb 17 22:41:16 1994 Received: from hawkeye.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id WAA22433; Thu, 17 Feb 1994 22:14:05 -0500 From: Jan Labanowski Received: from localhost for jkl@ccl.net by hawkeye.ccl.net (8.6.4/920428.1525) id WAA19061; Thu, 17 Feb 1994 22:14:06 -0500 Date: Thu, 17 Feb 1994 22:14:06 -0500 Message-Id: <199402180314.WAA19061@hawkeye.ccl.net> To: chemistry@ccl.net Subject: MM2/3 <-> Sybyl MOL/MOL2 file conversion free!!! Cc: jkl@ccl.net, mvgrie@shute.monsanto.com, dmschn@bb1t.monsanto.com Dear Netters, We have another addition to our archives. Thanks to Dora Schnur (dmschn@bb1t.monsanto.com) from Monsanto for making this possible. The NEWGEO program (source code in C) allows interconversion between MM2/MM3 format and Sybyl MOL/MOL2 format. There are also precious utility subroutines. How to get it? As usual, use anon.ftp or gopher on www.ccl.net. The compressed tar archive is /pub/chemistry/software/mmconv/mmconv.tar.Z remember that this is a binary file and use binary before get when ftp-ing. Archive contains all files. If you are on UNIX, you know what to do: zcat mmconv.tar.Z | tar xvof - If you are not on UNIX, then you can retrieve all files in subdirectories one by one (there are many of them). If you cannot ftp then do something about it for your own sake (e.g., talk to your boss), since e-mail is a pain in the neck for larger distributions. However, if you are a workoholic you can retrieve it via e-mail by sending select chemistry limit 200kb size 60kb cd software/mmconv get mmconv.tar.Z (you need UNIX and uudecode) get mmconv.tar.Z | untar.z (if you want each file separately) quit Thanks again to Dora Schnur for this gift. Jan jkl@ccl.net P.S. An remember to read README file. It is a free software but you cannot sell it {(:-(}