From spoel@xray.bmc.uu.se Thu Apr 30 03:27:53 1998 Received: from hermes.bmc.uu.se for spoel@xray.bmc.uu.se by www.ccl.net (8.8.3/950822.1) id DAA18139; Thu, 30 Apr 1998 03:14:01 -0400 (EDT) Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (post.office MTA v2.0 0813 ID# 0-17733) with SMTP id AAA6259; Thu, 30 Apr 1998 09:12:02 +0200 Received: from munch.bmc.uu.se by alpha2.bmc.uu.se; (5.65v3.2/1.1.8.2/30Jan97-1111AM) id AA06544; Thu, 30 Apr 1998 09:13:46 +0200 Date: Thu, 30 Apr 1998 09:13:46 +0200 (MET DST) From: David van der Spoel X-Sender: spoel@munch To: bruno manunza Cc: CCL mailing list Subject: Re: CCL:Convergent Lattice Sum for Lennard-Jones terms In-Reply-To: <34A11F61.429A@antas.agraria.uniss.it> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 24 Dec 1997, bruno manunza wrote: >I've heard about the use of convergent lattice sum for Lennard Jones >terms in MD computations. This should have been done by Willians some >decade ago. As far as I know, I don't remember MD simulations involving >the use of such technique, as well as I do not know of any largely used >MD software which implements it. Probably this is due to the peculiar >short range nature of the LJ interactions which make this correction >less important than the use of ewald sums for coulombic forces. Am I >wrong? >Do anyone has some considerations at this regard or can suggest some >readings on this subject? I suggest you look at the book of Hockney and Easwtwood: @Book{Hockney81, author = "R. W. Hockney and J. W. Eastwood", title = "Computer simulation using particles", publisher = "McGraw-Hill", year = "1981", address = "New York", } We are currently busy implementing the dispersion term in the GROMACS package: http://rugmd0.chem.rug.nl/~gmx Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From jtgolab@amoco.com Thu Apr 30 10:27:55 1998 Received: from portal.amoco.com for jtgolab@amoco.com by www.ccl.net (8.8.3/950822.1) id JAA19575; Thu, 30 Apr 1998 09:53:04 -0400 (EDT) Received: by interlock.amoco.com id AA13510 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Thu, 30 Apr 1998 08:53:01 -0500 Message-Id: <199804301353.AA13510@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-4); Thu, 30 Apr 1998 08:53:01 -0500 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Thu, 30 Apr 1998 08:53:01 -0500 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Thu, 30 Apr 1998 08:53:01 -0500 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Thu, 30 Apr 1998 08:53:01 -0500 From: jtgolab@amoco.com (Joe Golab) Date: Thu, 30 Apr 1998 09:01:14 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: 1998 AIChe Meeting Papers Sought -- Second Call Cc: jtgolab@amoco.com, walsh@shellus.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii NOTE: The deadline for abstract submission has been extended to May 15. One does NOT have to be a member of AIChE to give a paper. ANNOUNCEMENT -- 1998 AIChe Annual Meeting, November 15-19 Molecular modeling and simulation have reached levels of sophistication and accuracy that make them increasingly essential and highly useful tools for chemists and chemical engineers. At the same time, the methods, capabilities, and limitations are often not yet well-known. As part of the 1998 AIChE Annual Meeting (November 15-19), a topical conference, "Applying Molecular Modeling and Computational Chemistry" will be held (see http://www.ecs.umass.edu/topical/). The purpose of this letter is to give you notice of our session, "Molecular and Materials Modeling for Applications in the Oil and Gas Industry" (session code T4005). The goals of the session conference are to educate potential users in industry and academia focusing on applications and new developments through contributed papers. It is anticipated that those who need to understand possible uses and results and those who simply want to learn about the area will be in the audience. We are seeking papers on the following topics: Thermochemistry, Kinetics, Physical Properties, Catalysis Modeling (Natural Gas Conversion, Hydrotreating, Cracking, Downstream Product Production), Corrosion Inhibition, Isomerization, and Multicomponent Systems. We strongly encourage you to submit a suitable paper for this session. Papers will be accepted based on Web-based submission of the AIChE Proposal-to-Present forms (http://www.aiche.org/docs/meetapp/programming/cfp.htm). If you do not have access to Web-based forms, please contact either one of us using the information below. THE DEADLINE IS MAY 15, 1998 FOR THE "Submit Proposal-to-Present form by Web form", including the extended abstract. Note the new AIChe requirement that an extended abstract must consist of Introduction, Results, Discussion, and References. There is no minimum length requirement, however. One does NOT have to be a member of AIChE to present a paper at the meeting. Please feel free to distribute this information to other researchers in the petrochemical industry, academia, and national labs. Thank you for your consideration. Sincerely, John Walsh Joe Golab Shell Exploration and Production Amoco Corporation Facilities Technology Department, Amoco Research Center Westhollow Technology Ctr. 150 West Warrenville Road PO Box 1380 Mail Code D-5 Houston, TX 77251-1380 Naperville, IL 60563 Tel: (281) 544-8917 (630) 961-7878 Fax: (281) 544-8826 (630) 961-6223 Email: walsh@shellus.com jtgolab@amoco.com -- :Joe jtgolab@amoco.com (630) 961-7878 +-----------------------------------------------------------------------+ | Fifty years of programming language research, and we end up with C++? | | - Richard A. O'Keefe | +-----------------------------------------------------------------------+ From jkl@ccl.net Wed Apr 29 15:13:53 1998 Date: Wed, 29 Apr 1998 15:14:22 -0400 (EDT) From: "Stephen R. Heller" X-Sender: srheller@origin To: chemistry@cc.ccl.net cc: "Stephen R. Heller" Subject: 98.09.12 ChemInt'98 Chemistry and the Internet ChemInt'98 - Chemistry and the Internet - will be held in Irvine, CA on September 12-15, 1998. Technical Sponsors: ACS CINF Division ACS COMP Division The Chemical Structure Association (CSA) Special Libraries Association (SLA) Chemistry Division Current list of accepted speakers: Wendy Warr, Wendy Warr & Associates Barry Hardy, VEI Matt Hahn, MSI Mark J. Winter, University of Sheffield Henry Rzepa, Imperial College, London Joost Kircz, Elsevier Science, The Netherlands Michael Newman, Stanford University Peter Murray Rust, University of Nottingham Dave Weininger, Daylight Chemical Information Systems Nestor J. Zaluzec, Argonne National Labs This conference will look into the current and future technologies and developments for chemistry using the internet. This meeting will gather together the leaders and innovators in developing Internet resources for chemists, leading to discussions of what future innovations and direction will bring to chemists. Chemists who use the Internet on a regular basis, webmasters and web developers for chemistry sites, and web publishers will benefit greatly from this conference. In addition, working chemists who want to learn from leaders in this high growth and high visibility area what the current and future value of the Internet will also find the conference of great value. Owing to the limited conference facilities at the Beckman Center, the conference will be limited to approxmimately 250 participants. For details, please look at the url: http://www.ijc.com/ci1/ Steve Heller, NIST 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899 USA Phone: 301-975-3338 FAX: 301-926-0416 E-mail: srheller@gig.usda.gov WWW: www.hellers.com/~steve From qibvigap@lg.ehu.es Thu Apr 30 12:28:15 1998 Received: from lgsx01.lg.ehu.es for qibvigap@lg.ehu.es by www.ccl.net (8.8.3/950822.1) id LAA20357; Thu, 30 Apr 1998 11:39:00 -0400 (EDT) Received: from lgdx04.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA07603; Thu, 30 Apr 98 17:38:19 +0100 Date: Thu, 30 Apr 1998 17:38:14 +0100 (GMT+0100) From: Pablo Vitoria Garcia To: ccl Subject: Volume calculations Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, A colleague asked me about a program to calculate van der Waals volume of molecules for Mac computers. I've used Fortran programs like GEPOL93 or Surf, but I don't know anything similar for Mac. Could you help me (and him) with this Thanks a lot Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lg.ehu.es Phone: +34 4 4647700 Ext. 2450 --------------------------------------------------------------------------------