From chemistry-request@ccl.net Wed Jun 3 14:30:54 1992 Date: Wed, 3 Jun 92 9:59:03 CDT From: klemm@msc.EDU (Stefan Klemm) Subject: Availability of xmol 1.3 To: chemistry@ccl.net Status: R XMOL 1.3 DISTRIBUTED Minnesota Supercomputer Center, Inc. (MSCI) is pleased to announce the availability of XMol version 1.3. XMol is an X Window System program that uses OSF/Motif for the display and analysis of molecular model data. Data from several common file formats can be read and written; current formats include: Alchemy, CHEMLAB-II, Gaussian, MOLSIM, MOPAC, PDB, and MSCI's XYZ format (which has been designed for simpli- city in translating to and from other formats). XMol also allows for conversion between several of these formats. Among the features of XMol are: color or monochrome display interactive, mouse-driven rotation of models precise, keyboard-driven rotation of models animation of multiple-step data files the ability to attach 3-D vectors to atoms measurement of distances, angles, and dihedral angles context-sensitive help Encapsulated PostScript output Currently, XMol does not provide model building or editing capabilities. XMol is being made available for DECstation, Silicon Graph- ics IRIS-4D, SPARCstation, and Sun-3 architectures. MSCI is making XMol available to anyone within the United States with internet ftp access. Persons outside of the United States are not authorized to access XMol unless specifically authorized by MSCI in writing and permitted under the laws and regulations of the United States. XMol will be made available until May 31, 1993. XMol copies obtained through anonymous ftp between now and May 31, 1993 will cease to function after that date. At that time, MSCI will announce its plans regarding future distribution of XMol. HOW TO GET XMOL Perform an 'ftp' to 'ftp.msc.edu'. Enter 'anonymous' as username. Enter your e-mail address as password (eg., user@school.edu). Enter the following commands at the ftp prompt: cd pub/xmol binary mget README xmol.tar xmol.arch ---- quit ...where "arch" is the architecture type of your machine: mips, sgi, sun3, or sun4. Un-package the distribution with the command 'tar xvf xmol.tar'. Run 'sh INSTALL' to get XMol up and running. SUPPORT AND DISCLAIMER XMol version 1.3 (the "Software") is an unsupported product and is provided by MSCI "AS IS". We welcome comments, suggestions, and problem reports and ask that you mail those to xmol@msc.edu; however, we make no promises to respond to any item. MSCI MAKES NO WARRANTIES OR REPRESENTATIONS, EXPRESS OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE, AS TO ANY ELEMENT OF THE XMol SOFTWARE OR ANY SUPPORT PROVIDED IN CONNECTION WITH THIS SOFTWARE. In no event shall MSCI be responsible for any damages, including but not limited to consequential damages, arising from or relating to any use of the Software or related support. COPYRIGHT (c) Copyright 1990, 1991, 1992 Research Equipment, Inc., dba Minnesota Supercomputer Center, Inc. You may make copies of the Software only for your own con- venience and protection: however, you must reproduce and include the copyright notice and restricted rights legend on all backup copies. The Software is copyrighted. You may not distribute, sell, rent, license or otherwise provide copies of the Software to any other person or organization; electronic transmission of the Software to another computer is not permitted. No reverse engineering or decompiling of the Software is authorized or permitted. No rights to modify or make derivative works of the Software are granted. RESTRICTED RIGHTS Use, duplication, or disclosure of the Software and its documentation by the Government is subject to restrictions as set forth in subdivision { (c) (1) (ii) } of the Rights in Technical Data and Computer Software clause at DFARS 52.227-7013, and in the case of Government units or agencies other than the Department of Defense, the restrictions set forth in the clause at FAR 52.227.19 (c) (2) or, in the case of NASA, in the clause at 18-52.227 86(d) of the NASA Supplement to the FAR. TRADEMARKS The X Window System is a trademark of the Massachusetts Institute of Technology Alchemy is a trademark of Tripos Associates, Inc. PostScript is a trademark of Adobe Systems, Inc. DECstation is a trademark of Digital Equipment Co. IRIS is a trademark of Silicon Graphics, Inc. Sun-3 and SPARCstation are trademarks of Sun Microsystems From chemistry-request@ccl.net Wed Jun 3 14:47:53 1992 Date: 03 Jun 92 18:15:26+0100 From: Yves chapron Subject: Re: Chemistry calculation of multicompounds in solution To: U09872%UICVM.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU, chemistry@ccl.net Status: R Yves CHAPRON Biophysique moleculaire & cellulaire Grenoble 3 june 92 C.E.N.G. 85 X 38041 GRENOBLE cedex FRANCE - Ph (33)76884212 Fx (33)76885487 E.M. chapron@drac.ceng.cea.fr Dear Bob, Thank you for answering. I've got EQUIL by ftp thank too. I should like to know whether any data bank of association'constants are available. Many precious informations are spread over thousand of publications and for exemple temperature and ionic strength affect association constants of almost chemical reactions. Actually, I am not yet in your software, I am waiting to be able to print files.tex. Have you any exemple file for concentration at equilibrium for ions and complexes (chelators) mixture in water solution ? Do you know whether people are running your software on a working station (I've got an IBM Risc 6000) ? Thank again, Bob. See you. Yves From chemistry-request@ccl.net Wed Jun 3 18:56:56 1992 Date: Wed, 3 Jun 92 16:40:22 EDT From: rbivens@alleg.EDU Subject: phone # for Molecular Simulations To: chemistry@ccl.net Status: R Does anyone know a phone number for Molecular Simulations.? I would like to learn more about the AVS ChemistryViewer program. Thanks. rbivens@alleg.edu From chemistry-request@ccl.net Wed Jun 3 20:48:28 1992 Date: Wed, 03 Jun 92 15:46:01 -0700 From: Lyle Wiedeman Subject: Re: phone # for Molecular Simulations To: rbivens@alleg.EDU Status: R The western regional number (which may not help you) is: MSI 408 732-9090 Lyle Wiedeman Office of Academic Computing wiedeman@uci.edu Univ. Calif. Irvine wiedeman@UCI.BITNET Irvine, CA 92717 (714) 856-8718 FAX (714) 725-2069 From chemistry-request@ccl.net Wed Jun 3 23:29:13 1992 Date: Wed, 03 Jun 92 18:30:01 -0700 From: "Donald M. Frederick" Subject: Re: phone # for Molecular Simulations To: rbivens@alleg.EDU Status: R > Does anyone know a phone number for Molecular Simulations.? I would > like to learn more about the AVS ChemistryViewer program. Thanks. > rbivens@alleg.edu According to the brochure I have on the AVS ChemistryViewer, Molecular Simulations can be reached at: 796 North Pastoria Ave. Sunnyvale, CA 94086 (408)732-9090 (408)732-0831(Fax) ------------------------------------------------------------------------ Donald Frederick | Office of Academic Computing frederik@uci.edu | University of California, Irvine frederik@UCI.BITNET | Irvine, CA 92717 (714) 725-3200 | FAX (714) 725-2069 -----------------------------------------------------------------------