From chemistry-request@server.ccl.net Wed May 24 17:08:18 2000 Received: from hotmail.com (f266.law4.hotmail.com [216.33.148.144]) by server.ccl.net (8.8.7/8.8.7) with SMTP id RAA30279 for ; Wed, 24 May 2000 17:08:18 -0400 Received: (qmail 61576 invoked by uid 0); 24 May 2000 21:06:17 -0000 Message-ID: <20000524210617.61575.qmail@hotmail.com> Received: from 128.101.156.128 by www.hotmail.com with HTTP; Wed, 24 May 2000 14:06:17 PDT X-Originating-IP: [128.101.156.128] From: "Wen Qiu" To: CHEMISTRY@ccl.net Subject: different performance of G98 in PC and SGI Date: Wed, 24 May 2000 21:06:17 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Hi folks: Recently I run a little expensive job in PC using G98W (Revision A.3) successfully. However, the same job aborted due to disconvergence in SGI R12000 machine G98 "Revision A.7" and the final output is Cycle 100 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.630995259581775D+04 Delta-E= 7.732748886405 DIIS: error= 1.66D+00 at cycle 1. RMSDP=3.82D-01 MaxDP=2.46D+01 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = -4608.89908223 A.U. after 101 cycles Convg = 0.3824D+00 -V/T = 1.9877 S**2 = 0.0000 KE= 4.666224645423D+03 PE=-1.537682976781D+04 EE= 4.400652526566D+03 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/local/g98.a.7/g98/l502.exe. Job cpu time: 0 days 3 hours 4 minutes 5.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 A close look leads to a clue: the number of primitive gaussian functions are different! See: In G98W: 176 basis functions 476 primitive gaussians 76 alpha electrons 76 beta electrons While in SGI: 176 basis functions 494 primitive gaussians 76 alpha electrons 76 beta electrons Does anybody know why? I am attching the input file in this mail in case you have interested to have a look. Thanks. Wen (qiuwen@hotmail.com) %Chk=Fe-Fetest2 #p b3lyp/gen opt fmm scf(conver=6,maxcycle=100) Untitled-2 0 1 S 0 -2.883423 2.429337 -0.235535 S 0 0.075821 3.123230 1.824768 S 0 2.605881 -1.189072 -0.411575 S 0 -0.370636 -1.860687 -2.446838 Fe 0 0.579041 -0.593765 -0.949295 Fe 0 -0.855713 1.852554 0.318558 S 0 0.443680 1.564056 -1.460526 S 0 -0.710983 -0.303284 0.836487 H 0 -3.158340 1.920822 -1.448288 H 0 1.036591 2.419907 2.447067 H 0 3.158325 -0.217163 0.333694 H 0 -0.392181 -3.123215 -1.988815 fe 0 tzv **** h s 0 6-31g* **** ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com From chemistry-request@server.ccl.net Thu May 25 09:22:01 2000 Received: from server.ttpharma.com ([206.74.77.186]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA03169 for ; Thu, 25 May 2000 09:22:00 -0400 Received: from jerome ([192.168.4.24]) by server.ttpharma.com (8.9.3/8.8.7) with SMTP id IAA10234 for ; Thu, 25 May 2000 08:22:41 -0500 From: "Jerome Baudry" To: Subject: SUMMARY: number of rotatable bonds in drug-like molecules: references ? Date: Thu, 25 May 2000 09:19:08 -0400 Message-ID: <001801bfc64b$cfc36840$1804a8c0@ttpharma.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook CWS, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Thanks very much to all who responded. The paper by Oprea says that 70% of drug-like molecules have between 2 and 8 rotatable bonds. My understanding of the rationale behind this number is that rotation around 8-9 rotatable bonds would cost ~ 9 * 1.4 kj/mol/rotatable bond = 12.6 kJ/mol/rotatable bonds, or ~ 3kcal/mol/rotatable bond. This would be commpensated by a hydrogen bond when the ligand is bound to the receptor. Rotattion around a higher number of rotatable bonds would be more difficult to compensate in term of non-bonded ligand/receptor interactions (?) Commercial softwares include this descriptor as 'drug like'. MOE has a default value of 5 rotatable bonds. MSI' Cerius2 lists the # of rotatable bonds in the same structural subset of the descriptor table than the rule-of-5 descriptors, but does not propose a default value. I don't know about Tripos or OxMol or ... (additional informations welcome). Here is the summary of the answers I get: (!!!! ADDITIONAL ANSWERS ARE WELCOME !!!) ------------------------------------- a good reference is: T. Oprea J. Comp.-Aided Mol. Design 14:251-264 (2000) Property distribution of drug-related chemical matter. According to Opreas analysis, 70% of drug-like compounds have between 2 and 8 rotatable bonds. Hope this helps, Ingo Muegge -------------------------------------- Hi! You might take a look at a recent paper by T. Oprea (Property Distribution in Drug-related database, J. Comput. Aided Mol Des., 2000, 14(3):251-264) where he describes about number of rotatable bonds (RTB) and rigid bonds (RGB), etc. Hope this helps. Asim Debnath --------------------------------------- See Bohm's paper, "The Development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure" Journal of Computer-Aided Molecular Design, Vol 8, p 243-256 (1994) in which he finds a cost of 1.4 kJ/mol/rotatable bond. In a similar vein, see the paper by M. D. Eldridge et. al, "Empirical Scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes" Journal of Computer-Aided Molecular Design, Vol 11 p. 425-445 (1997) where a slightly larger coefficient for a slightly different functional form than Bohm's is found. Kristy Mardis, ------------------------------------------- --------------------------------- Jerome Baudry, Ph.D. Research Scientist, Computational Chemistry TransTech Pharma, Inc. 4170 Mendenhall Oaks Pwky, Suite 110 High Point, NC, 27265 http://www.ttpharma.com jbaudry@ttpharma.com tel: (336) 841-0300 #121 or #120 fax: (336) 841-0310 From chemistry-request@server.ccl.net Thu May 25 03:40:18 2000 Received: from mail1.mclink.it (net128-007.mclink.it [195.110.128.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA00958 for ; Thu, 25 May 2000 03:40:16 -0400 Received: from Attila (net144-156.mclink.it [195.110.144.156]) by mail1.mclink.it (8.9.1/8.9.0) with SMTP id JAA11713 for ; Thu, 25 May 2000 09:40:04 +0200 (CEST) Message-ID: <000c01bfc61c$d4298ce0$070000c0@CADD> From: "Elena Fioravanzo" To: "ccl" Subject: molecular diversity Date: Wed, 24 May 2000 18:52:54 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_005E_01BFC5B1.44D44AF0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 This is a multi-part message in MIME format. ------=_NextPart_000_005E_01BFC5B1.44D44AF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, there are many methods and indices to estimate molecular similarity, but = it is quite difficult to estimate-calculate molecular diversity. Could someone give me, please, references (articles, web-site, = softwares) about this point? Thanks in advance, I will sumarize if someone is interested. Elena --------------------------------------------------------- dott. Elena Fioravanzo - Consultant S.IN - Soluzioni Informatiche S.a.s. Via Salvemini 9 I-36100 Vicenza Italy - Europe Voice ++39 0444 240341 Mobile ++39 0347 4054991 Fax ++39 0444 533954 E-mail s.in-support@mclink.it Web http://www.goldnet.it/sin/ ------=_NextPart_000_005E_01BFC5B1.44D44AF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,
there are many methods and indices to = estimate=20 molecular similarity, but it is quite difficult to estimate-calculate = molecular=20 diversity.
Could someone give me, please, = references=20 (articles, web-site, softwares) about this point?
Thanks in advance, I will sumarize if = someone is=20 interested.
 
Elena
 
---------------------------------------------------------
dot= t. Elena=20 Fioravanzo - Consultant
S.IN - Soluzioni Informatiche S.a.s.
Via = Salvemini=20 9
I-36100 Vicenza
Italy - Europe
 
Voice   ++39 0444 = 240341
Mobile =20 ++39 0347 4054991
Fax      ++39 0444=20 533954
E-mail  s.in-support@mclink.it
Web&= nbsp;   =20 http://www.goldnet.it/sin/=
------=_NextPart_000_005E_01BFC5B1.44D44AF0-- From chemistry-request@server.ccl.net Thu May 25 04:54:10 2000 Received: from earth.ox.ac.uk (darwin.earth.ox.ac.uk [163.1.22.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA01322 for ; Thu, 25 May 2000 04:54:10 -0400 Received: from metropolis.earth.ox.ac.uk (metropolis [163.1.22.59]) by earth.ox.ac.uk (8.9.3+Sun/8.9.1) with ESMTP id JAA23480 for ; Thu, 25 May 2000 09:54:01 +0100 (BST) From: Keith Refson MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14636.59951.548944.371558@gargle.gargle.HOWL> Date: Thu, 25 May 2000 09:54:07 +0100 (BST) To: chemistry@ccl.net Subject: CCL:stable Ih ice In-Reply-To: <392B1715.D0DA9F9D@molecules.com> References: <001001bfc142$515cc5e0$0200a8c0@pavilion> <392AAF8A.E53B9175@tc.cornell.edu> <392B1715.D0DA9F9D@molecules.com> X-Mailer: VM 6.75 under 21.1 (patch 3) "Acadia" XEmacs Lucid James Givens writes: > There is a nice Quicktime animation on H20 transitions at: This is a poorly disguised piece of advertising. Doesn't it violate the rules if this list, which as I recall permit only straightforward announcements of software of possible interest? In any case it's yet another poorly designed website which is only accessible to a restricted set of browsers, and one of those which decides from on high that if you are on a unix system you are not worthy to view it. Keith Refson -- Dr Keith Refson, "Paradigm is a word too often used by those who would Dept of Earth Sciences like to have a new idea but cannot think of one." Parks Road, -- Mervyn King, Deputy Governor, Bank of England Oxford OX1 3PR, UK Keith.Refson@ Tel: 01865 272026 earth.ox.ac.uk Fax: 01865 272072 From chemistry-request@server.ccl.net Thu May 25 05:47:37 2000 Received: from hbcse.tifr.res.in (root@[158.144.44.129]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA01510 for ; Thu, 25 May 2000 05:47:29 -0400 Received: (from rkumar@localhost) by hbcse.tifr.res.in (8.9.3/8.9.3) id PAA26678; Thu, 25 May 2000 15:16:09 +0530 Date: Thu, 25 May 2000 15:16:05 +0530 (IST) From: Rajesh Kumar To: chemistry@server.ccl.net Subject: International Conference (fwd) Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear colleagues I am sending you an announcement of a proposed Internatioanl Conference on Science, Technology and Mathematics Education for Human Development to be held in Goa, INDIA from Febrayry 20-23, 2001. Please circulate it among the members on your list. I would appreciate if you could mark a copy to icstme@hbcse.tifr.res.in. Sincerely, S.C.Agarkar ************************************************************************** Dr. Sudhakar C. Agarkar, Research Scientist (F) Homi Bhabha Centre for Science Education Tata Institute of Fundamental Research V. N. Purav Road, Mankhurd, Mumbai MAH 400 088, INDIA Tel:+91-22-556 7711 (wk); +91-251-332 521 (hm) Fax:+91-22-556 6803 Email:sca@hbcse.tifr.res.in URL:http://www.hbcse.tifr.res.in/sca.html ************************************************************************** CASTME - UNESCO - HBCSE International Conference On Science, Technology & Mathematics Education For Human Development Goa, India February 20 - 23, 2001 Sponsored by United Nations Educational, Scientific & Cultural Organization Commonwealth Foundation, UK Homi Bhabha Centre for Science Education, TIFR, Mumbai, India Department for International Development, UK Ministry of Human Resource Development, Government of India Department of Science and Technology, Government of India Department of Biotechnology, New Delhi, India Indira Gandhi National Open University, New Delhi, India The Conference This international conference originally planned for New Delhi is being organised at Goa jointly by the Commonwealth Association of Science, Technology and Mathematics Educators (CASTME) and United Nations Educational, Scientific and Cultural Organization (UNESCO) through its Project 2000+ in collaboration with the Homi Bhabha Centre for Science Education (HBCSE), TIFR, Mumbai. The conference will focus on Scientific and Technological Literacy (STL) under the broad theme of the role of Science, Technology and Mathematics Education for Human Development. The Conference aims at providing a forum to educational planners, administrators, teacher educators, teachers and researchers in science, technology and mathematics education to exchange ideas on various themes focussing on the role of science, technology and mathematics education in human development. The Conference will also review achievements of the Project 2000+, a project launched in 1993 by UNESCO and International Council of Associations for Science Education (ICASE), in collaboration with Commonwealth Secretariat, Gender and Science and Technology (GASAT), International Organization for Science and Technology Education (IOSTE), International Council of Scientific Unions (ICSU) and World Council of Associations of Technology Education (WOCATE). The conference will deliberate on the following issues: Curriculum reforms for human development Assessment and examinations Learner-centered professional staff development Scientific and technological literacy for all including strategies for teaching Popularization, public understanding and life long learning Affordable cost-effective technologies and infrastructure Bridging the gulf between research and classroom practices Empowerment of women Ethics, human rights and culture of peace It is expected that a framework for effective implementation of policies regarding science, technology and mathematics education and Project 2000+ will emerge from the conference. A regional branch of CASTME will also be established during the conference. Programme Outline The conference is designed to elicit maximum interaction among the participants. It will comprise: * Keynote and plenary presentations * Parallel sessions * Workshops * Poster sessions * Panel discussions * Display of products and services * Visits to scientific establishments and other places of interest in and around Goa Conference Venue The conference will be held in Goa, the beautiful state on the west coast of India. Goa is well known for its beaches, its pleasant climate, its scenic splendour and its wonderful culture, a blend of the East and the West. There will be ample opportunities for sightseeing and exploring. Pre and post conference tour packages will be available. Accommodation Hotel accommodation of different types will be made available near the venue of the conference to suit the needs of individuals. Conference Fee A conference registration fee of US$ 250 will be charged from foreign participants. Participants from India will pay a registration fee Rs.1000. The registration fee will cover transport between airport and hotel, lunch, tea/coffee and conference material. Important Dates 1. Deadline for sending proposals: August 31, 2000 2. Communication of acceptance of proposals: September 30, 2000 3. Deadline for application for financial support: October 31, 2000 4. Communication regarding financial assistance: November 30, 2000 5. Deadline for payment of registration fee: December 15, 2000 6. Cancellation of registration with refund: December 31, 2000 Further Information Further information about the conference can be obtained from: Dr. Sudhakar Agarkar Homi Bhabha Centre for Science Education Tata Institute of Fundamental Research V.N. Purav Marg, Mankhurd, Mumbai 400 088, INDIA Tel:+91-22-556 7711, Fax:+91-22-556 6803 E-mail: sca@hbcse.tifr.res.in Dr. Ved Goel Science Technology and Maths. Education Commonwealth Secretariat Marlborough House Pall Mall, London SW1Y 5HX, UK Tel:+44-20-7747 6282; Fax:+44-20-7747 6287 Email: V.goel@commonwealth.int Mr. Orlando Hall Rose Section for Science and Technology Education UNESCO 7 Place de Fontenoy 75352 Paris 07SP, FRANCE Tel:+33-1-4568 0816; Fax:+33-1-4568 5626 Email: c.thiounn@unesco.org The conference website is at http://www.hbcse.tifr.res.in/icstme.html. -------------------------------------------------------------------------------- CASTME-UNESCO-HBCSE International Conference on Science, Technology & Mathematics Education for Human Development Goa, India February 20 - 23, 2001 RESPONSE FORM I wish to (please tick) Present a paper entitled ________________________________________________________________________________________________________________________________________________________________ Conduct a workshop for____ participants on the topic ________________________________________________________________________________________________________________________________________________________________ Conduct a poster session on ________________________________________________________________________________________________________________________________________________________________ Display product/services in the exhibition on ________________________________________________________________________________________________________________________________________________________________ Signature _________________________ Date___________________________ Name:___________________________________________________________________________ Institutional Address:________________________________________________________________________________________________________________________________________________________________________________________________________________________________________ Tel: ____________________ Fax:_________________ E-mail:_________________________ Please send your response by July 15, 2000 to : Conference Secretariat Homi Bhabha Centre for Science Education Tata Institute of Fundamental Research V.N. Purav Marg, Mankhurd, Mumbai 400 088, INDIA Tel:+91-22-556 7711, Fax:+91-22-556 6803 E-mail: icstme@hbcse.tifr.res.in Note: Make additional copies of this form, if necessary. From chemistry-request@server.ccl.net Thu May 25 10:40:09 2000 Received: from halcyon.oxmol.co.uk ([193.132.141.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA03514 for ; Thu, 25 May 2000 10:40:08 -0400 Received: from bludgeon (bludgeon.oxmol.co.uk [193.132.141.84]) by halcyon.oxmol.co.uk (8.9.3/8.9.3/3) with SMTP id PAA20565; Thu, 25 May 2000 15:39:23 +0100 Reply-To: From: "Rob Williams" To: "'Jerome Baudry'" , Subject: RE: SUMMARY: number of rotatable bonds in drug-like molecules: references ? Date: Thu, 25 May 2000 15:39:21 +0100 Message-ID: <816434CC34A7D31190C3009027AC80351747F3@cron.oxmol.co.uk> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook CWS, Build 9.0.2416 (9.0.2910.0) Importance: Normal In-Reply-To: <001801bfc64b$cfc36840$1804a8c0@ttpharma.com> X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 > Commercial softwares include this descriptor as 'drug like'. MOE has a > default value of 5 rotatable bonds. MSI' Cerius2 lists the # > of rotatable > bonds in the same structural subset of the descriptor table than the > rule-of-5 descriptors, but does not propose a default value. > I don't know > about Tripos or OxMol or ... (additional informations welcome). > > Here is the summary of the answers I get: (!!!! ADDITIONAL ANSWERS ARE > WELCOME !!!) > Hi Jerome, Tsar, from Oxford Molecular, has rotatable bond count as an optional addition to the Lipinski descriptors. The default limit is set to 8. Tsar also (optionally) ignores amide bonds and bonds connected to terminal groups, such as Methyl. Tsar calculates and displays the descriptors and also produces a column in the spreadsheet of the number of violations of the limits. 1 violation might be okay, 2 might be unacceptable... Cheers, Rob From chemistry-request@server.ccl.net Thu May 25 11:16:00 2000 Received: from mailcity.com (fes-qout.whowhere.com [209.1.236.7]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA03653 for ; Thu, 25 May 2000 11:15:59 -0400 Received: from Unknown/Local ([?.?.?.?]) by mailcity.com; Thu May 25 04:11:24 2000 To: CHEMISTRY@ccl.net Date: Thu, 25 May 2000 04:11:24 -0700 From: "Darren Fayne" Message-ID: Mime-Version: 1.0 X-Sent-Mail: on Reply-To: fayned@mailcity.com X-Mailer: MailCity Service Subject: Creating a movie of a moving molecule? X-Sender-Ip: 136.206.1.19 Organization: MailCity (http://www.mailcity.lycos.com:80) Content-Type: text/plain; charset=us-ascii Content-Language: en Content-Transfer-Encoding: 7bit Hi all, I've a quick question for you guys. I am wondering how to create a movie of a molecule that I have rotated and moved for inclusion in a PowerPoint presentation? Preferably freeware that runs under Windows 95, but I also have access to IRIX 6.3. Any personal experience on what you consider to be the best software would be much appreciated. Thanks in advance, Darren Fayne Get your FREE Email at http://mailcity.lycos.com Get your PERSONALIZED START PAGE at http://my.lycos.com From chemistry-request@server.ccl.net Thu May 25 12:12:46 2000 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA03910 for ; Thu, 25 May 2000 12:12:44 -0400 Received: (qmail 2320 invoked from network); 25 May 2000 16:11:07 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 25 May 2000 16:11:07 -0000 Received: (qmail 13296 invoked from network); 25 May 2000 16:16:31 -0000 Received: from egppp2.physics.upatras.gr (HELO stelios) (150.140.159.94) by pythagoras.physics.upatras.gr with SMTP; 25 May 2000 16:16:31 -0000 Message-ID: <000201bfc664$1bbd8e20$5e9f8c96@stelios> From: "garoufal" To: Subject: about the GW approximation Date: Thu, 25 May 2000 19:10:04 +0300 Dear CCL ers Are there any review articles on the net concerning the GW approximation or any free fortran source code to perform this kind of calculations? . ____________________________________ Christos S. Garoufalis Dept. of Physics, University of Patras, Greece ____________________________________ From chemistry-request@server.ccl.net Thu May 25 15:44:07 2000 Received: from efriedman.biomath.nyu.edu (EFRIEDMAN.BIOMATH.NYU.EDU [128.122.250.118]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA05136 for ; Thu, 25 May 2000 15:44:07 -0400 Received: from monod.biomath.nyu.edu (monod.biomath.nyu.edu [128.122.250.81]) by efriedman.biomath.nyu.edu (8.9.3/8.9.3) with ESMTP id PAA301416 for ; Thu, 25 May 2000 15:36:51 -0400 (EDT) Date: Thu, 25 May 2000 15:43:21 -0400 From: Linjing Yang X-Sender: yanglj@monod.biomath.nyu.edu To: chemistry@ccl.net Subject: questions about ion residence times Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I am using MD to study the dynamics of a solvated Protein/DNA complex with explicit waters, Na+ and Cl-. We know of several studies on WATER residence times near both proteins and DNA (Wuttrich, Otting, Gueron, etc.) Is there any comparable research on ION experimental or theoretical residence times for Na+, Cl- or other monovalent ions which are coordinated with either proteins or DNA? Thanks, Linjing Yang yanglj@biomath.nyu.edu From chemistry-request@server.ccl.net Thu May 25 16:14:25 2000 Received: from tahoe.orconet.com (tahoe.orconet.com [216.98.227.70]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA05447 for ; Thu, 25 May 2000 16:14:24 -0400 Received: from molecules.com (adsl-87-228-98-216.dsl.orconet.com [216.98.228.87]) by tahoe.orconet.com (8.9.3/8.9.3) with ESMTP id NAA12833; Thu, 25 May 2000 13:16:42 -0700 (PDT) Message-ID: <392D8A9F.8C054F9C@molecules.com> Date: Thu, 25 May 2000 13:18:39 -0700 From: James Givens Reply-To: jamesg@molecules.com Organization: Molecular Arts Corp - http://www.molecules.com X-Mailer: Mozilla 4.6 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net CC: Keith Refson Subject: Re: CCL:stable Ih ice References: <001001bfc142$515cc5e0$0200a8c0@pavilion> <392AAF8A.E53B9175@tc.cornell.edu> <392B1715.D0DA9F9D@molecules.com> <14636.59951.548944.371558@gargle.gargle.HOWL> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Keith Refson wrote: > > James Givens writes: > > > There is a nice Quicktime animation on H20 transitions at: > > This is a poorly disguised piece of advertising. Doesn't it violate > the rules if this list, which as I recall permit only straightforward > announcements of software of possible interest? What? What am I advertising? No commercial solicitation was made. No product was mentioned. Just a free QT movie that seemed related to a member's query. Nor does the page referenced in my original post contain any mention of any of our products. Sheesh. > In any case it's yet another poorly designed website which is only > accessible to a restricted set of browsers, and one of those which > decides from on high that if you are on a unix system you are not > worthy to view it. The site has been tested with Mac, Windows (3.x/95/98/NT) and Linux OS's, and IE (3,4,5) and NN (3,4). As far as we know, everything works. If you are having a particular problem, let me know and we'll look into it. We know of no purpose served by excluding anyone. Finally, I find your comment somewhat amusing. It reminds of that old joke: Two matrons are leaving a restaurant. The first says "Oh, I think the food they served here is awful." And the second one says: "Yes, and the portions were so small." Have a nice day. Sincerely, -- James Givens ---------------------------------------------------------------- Molecular Arts Corporation | ---------------------------------------------------------------- From chemistry-request@server.ccl.net Thu May 25 17:57:43 2000 Received: from isaac.chem.ucla.edu (isaac.chem.ucla.edu [128.97.139.162]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA06265 for ; Thu, 25 May 2000 17:57:42 -0400 Received: from localhost (nxg@localhost) by isaac.chem.ucla.edu with SMTP (8.7.1/8.7.1) id OAA10462; Thu, 25 May 2000 14:57:06 -0700 (PDT) Date: Thu, 25 May 2000 14:57:06 -0700 (PDT) From: Niri Govind To: garoufal cc: chemistry@CCL.NET Subject: Re: CCL:about the GW approximation In-Reply-To: <000201bfc664$1bbd8e20$5e9f8c96@stelios> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello, check this review article by Aryasetiawan, F.; Gunnarsson, O. The GW method. Reports on Progress in Physics, March 1998, vol.61, (no.3):237-312. Pub type: General or Review; Theoretical or Mathematical. Type D 6 AB to see abstract. best wishes -niranjan _______________________________________________________________________ Niranjan Govind, Ph.D Tel (Work): 310-206-5104 University of California Fax (Work): 310-206-4038 Los Angeles, CA 90095-1569 Email: nxg@chem.ucla.edu niri_govind@yahoo.com _______________________________________________________________________ On Thu, 25 May 2000, garoufal wrote: > Dear CCL ers > > Are there any review articles on the net concerning > the GW approximation or any free fortran source code > to perform this kind of calculations? > >. > ____________________________________ > > Christos S. Garoufalis > Dept. of Physics, University of Patras, Greece > ____________________________________ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > >