From MAILER-DAEMON@www.ccl.net Mon Jul 28 04:14:00 1997 Received: from mailhost.rug.nl for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id EAA11947; Mon, 28 Jul 1997 04:08:22 -0400 (EDT) Received: from rugmd17.chem.rug.nl by mailhost with SMTP (XT-PP); Mon, 28 Jul 1997 10:09:01 +0200 Received: by rugmd17.chem.rug.nl (SMI-8.6/SMI-SVR4) id KAA20097; Mon, 28 Jul 1997 10:08:08 +0200 From: spoel@rugmd17 Message-Id: <199707280808.KAA20097@rugmd17.chem.rug.nl> Subject: PD FFT routines wanted To: chemistry@www.ccl.net Date: Mon, 28 Jul 1997 10:08:06 +0200 (MET DST) Reply-To: spoel@chem.rug.nl X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Hi All. I am looking for public domain 1D, 2D and 3D FFT routines in ansi C. They should be fast and portable. Any clues ? Groeten, David. ________________________________________________________________________ Dr. Ir. David van der Spoel Dept. of Biophysical Chemistry s-mail: Nijenborgh 4, 9747 AG Groningen, The Netherlands. e-mail: spoel@chem.rug.nl www: http://rugmd0.chem.rug.nl/~spoel phone: 31-50-3634327 fax: 31-50-3634800 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From gillies@cmcind.far.ruu.nl Mon Jul 28 09:14:00 1997 Received: from cmcind.far.ruu.nl for gillies@cmcind.far.ruu.nl by www.ccl.net (8.8.3/950822.1) id IAA12636; Mon, 28 Jul 1997 08:15:06 -0400 (EDT) Received: from cmcind by cmcind.far.ruu.nl via ESMTP (950413.SGI.8.6.12/940406.SGI) for id OAA05137; Mon, 28 Jul 1997 14:12:03 +0200 Message-Id: <199707281212.OAA05137@cmcind.far.ruu.nl> To: chemistry@www.ccl.net Reply-To: Malcolm Gillies Subject: Conference Announcement: MGM EC-2 Date: Mon, 28 Jul 1997 14:12:03 +0200 From: Malcolm Gillies Second Electronic Molecular Graphics and Modelling Conference ************************************************************* October 6-17, 1997 World Wide Web: http://www.vei.co.uk/mgmec2/ Email: mgmnorg@vei.co.uk The Second Electronic Molecular Graphics and Modelling Conference (MGM EC-2) will be held on the Internet and World Wide Web from Oct 6-17, 1997 and will cover a broad range of disciplines related to molecular modelling, graphics and simulation methods and applications. Conference subject areas are: Protein Structure; Membranes and Membrane Proteins; Protein Folding; Modelling of In Vivo Activity; Knowledge-based Library Design; Surface Science; Host-guest interactions; Carbohydrates and Protein-Carbohydrate Interactions; Enzyme Mechanisms; Conformational Sampling; Nucleic Acids; Quantum Chemistry; Structure-based Design; Visualization; and Perspectives. Presentations of papers or posters must be prepared in Hypertext Markup Language (HTML) with figures in GIF or other Web-compatible formats so that participants can view the papers via the World Wide Web (The presentations may also include enhancements such as 3D structures, VRML, Java, RealAudio, Quicktime movies etc.) Authors may submit WWW presentations for non-permanent display during the conference, or for refereed print or electronic publication in the Journal of Molecular Graphics or the Internet Journal of Chemistry (IJC), http://www.ijc.com/ During the conference, interaction, presentations and discussions will take place via the Internet using a Java-based virtual conference centre, WWW-based discussion forums and an electronic mailing list. Before the conference, a timetable for lectures and discussion sessions for each section will be posted. The Conference will feature a Virtual Exhibition where exhibitors will be able to describe the activities of their organization, display their products and services and interact with registrants. Potential exhibitors should contact the conference organisers. Further information regarding the conference is available from the conference WWW site at http://www.vei.co.uk/mgmec2/ Inquiries may also be sent by email to the conference organisers at mgmnorg@vei.co.uk REGISTRATION ************ If you intend to participate in MGM EC-2 please use the special registration form accessible via http://www.vei.co.uk/mgmec2/. In addition it is necessary to pay for registration via ordinary means: The conference fee will be 45 pounds sterling (75 US dollars) with a special rate for students of 30 pounds sterling (50 US dollars). DEADLINES AND DATES ******************* 1) DEADLINE for receipt of ABSTRACT. The deadline for receipt of presentation abstracts is September 1. 2) DEADLINE for receipt of PRESENTATION The deadline for receipt of papers and posters is September 15. 3) Refereeing Period The refereeing period will commence upon completion of the conference. Molecular Graphics & Modelling Network (MGMN) mailing list ********************************************************** Conference-related news and announcements will be posted regularly to the MGMN mailing list (mgmn@vei.co.uk). If you wish to subscribe to the MGMN list send the following one line message to mgmn-request@vei.co.uk subscribe mgmn@vei.co.uk your_email@address To unsubscribe send the following message: unsubscribe mgmn@vei.co.uk your_email@address -- Posted by Malcolm Gillies Molecular Modelling Coordinator Virtual Environments International http://www.vei.co.uk/ From ccl@www.ccl.net Mon Jul 28 15:14:03 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA14836; Mon, 28 Jul 1997 14:45:59 -0400 (EDT) Received: from wugate.wustl.edu for reichertd@mirlink.wustl.edu by bedrock.ccl.net (8.8.6/950822.1) id OAA03156; Mon, 28 Jul 1997 14:45:57 -0400 (EDT) Received: from mirlink.wustl.edu (mirlink.wustl.edu [128.252.155.1]) by wugate.wustl.edu (8.8.5/8.8.5) with SMTP id NAA26172 for ; Mon, 28 Jul 1997 13:45:59 -0500 (CDT) Message-ID: Date: 28 Jul 1997 13:43:44 -0500 From: "David Reichert" Subject: MM parameter development To: "CCL post" X-Mailer: Mail*Link SMTP-MS 3.0.2 I'm looking for some info and/or code to help automate the development of forcefield parameters. Given a set of x-ray or NMR structures and/or results from ab initio calculations are there programs that can automate the development of parameters for a given forcefield, ie eq bondlengths, angles, stretching constants etc... Any pointers would be greatly appreciated. (I'm getting tired of doing this by hand, there must be a better tool somewhere !) thanks, ************************************************ * David E. Reichert, Ph.D. * * Mallinckrodt Inst. of Radiology * * Div. Radiological Sciences, * * Washington University School of Medicine * * 510 S. Kingshighway Blvd., Campus Box 8225 * * St. Louis, MO 63110 * * * * phone: (314)362-8461 * * fax: (314)362-9940 * * e-mail: reichertd@mirlink.wustl.edu * ************************************************ From ep7@dent.okayama-u.ac.jp Mon Jul 28 22:14:08 1997 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.3/950822.1) id VAA17558; Mon, 28 Jul 1997 21:34:40 -0400 (EDT) From: Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.7.5+2.6Wbeta6/3.3W9) with SMTP id JAA25681 for ; Tue, 29 Jul 1997 09:43:53 +0900 (JST) Message-Id: <199707290043.JAA25681@deews1.dent.okayama-u.ac.jp> Date: Tue, 29 Jul 1997 09:49:37 +0900 To: CHEMISTRY@www.ccl.net Subject: Re: Gauss View MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Hello, I received a answer for the following questions: I would like to ask you about Gauss View. How can I use Gauss View ? For example, must we compile Gauss View with Gaussian 94 ? Please replay to me. Date: Mon, 07 Jul 1997 08:53:32 -0700 (PDT) From: Wayne Steinmetz Subject: Re: CCL:CCL: Gauss View To: ep7@dent.okayama-u.ac.jp Content-type: TEXT/PLAIN; CHARSET=US-ASCII We run GAuss View on a Silicon Graphics workstation. Gaussian is finally following the example of most software vendors and ships an executable for Gauss View. Hence, you do not have to compile anything in order to use Gauss View. However, Gauss View requires the latest version of Gaussian and you will need the updates. Unfortunately, Gaussian only ships source code for Gaussian 94. My related questions are: Gaussian 94 Revision C.3 or Revision D.3 are OK ? What you feel about Gauss View ? Date: Sun, 20 Jul 1997 20:58:41 -0700 (PDT) From: Wayne Steinmetz Subject: Re: Gauss View To: ep7@dent.okayama-u.ac.jp Content-type: TEXT/PLAIN; CHARSET=US-ASCII Sorry about the delay. Gauss View requires the e2 version of Gaussian to run properly. That is we are running the g94e2 executable. When we ordered Gaussian, we received the previous version. Since the order for Gauss View was placed shortly thereafter we were not charged for the required upgrades to Gauss View. We are quite pleased with the performance of Gauss View and now use it as the entry point for most Gaussian calculations. We have used Sybyl to prepare the input file. That works too but ordering Sybyl just as a GUI for Gaussian would not be a very cost-effective solution. If you do not have licenses for other packages which are compatible with Gaussian, Gauss View is a very good solution. We are glad that we made the investment. Wayne Steinmetz Pomona College