From chemistry-request@server.ccl.net Sat Feb 22 01:18:29 2003 Received: from brillouin.ccqc.uga.edu ([128.192.2.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1M6ITa21994 for ; Sat, 22 Feb 2003 01:18:29 -0500 Received: from localhost (ericyan@localhost) by brillouin.ccqc.uga.edu (8.9.1/8.9.1) with SMTP id BAA12856; Sat, 22 Feb 2003 01:18:30 -0500 Date: Sat, 22 Feb 2003 01:18:27 -0500 (EST) From: Eric Yan To: Alexandrova cc: chemistry@ccl.net Subject: Re: CCL:Gaussian->MOLPRO basis transfer In-Reply-To: <3E585933@webmail.usu.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII What basis sets are you looking for? Have you tried the online basis set form from PNL? Take a look at this site: http://www.emsl.pnl.gov:2080/forms/basisform.html It automatically generates basis sets for different QC packages. Hope it helps. -------------------------------------------------------------------- Eric Yan | phone: 706 542-7447 Ctr. for Comp. Quantum Chem. | fax: 706 542-0406 University of Georgia | e-mail: ericyan@ccqc.uga.edu Athens, GA 30602-2556 | http://zopyros.ccqc.uga.edu -------------------------------------------------------------------- On Fri, 21 Feb 2003, Alexandrova wrote: > Hello, everybody! > Couldn't you help me with basis sets in MOLPRO. Some basis sets for some > elements are missing there. Is there a posibility to take (transfer, input > manually?) basis set from Gaussian into the MOLPRO file? May be to make MOLPRO > to grab basis set from Gaussian? Do you know how to do it? > Thank you very much in advance. > Anastassia Alexandrova > PhD student > Dr. Boldyrev research group > Dept. of Chemistry > Utah State University > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Sat Feb 22 07:55:11 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1MCtAa06664 for ; Sat, 22 Feb 2003 07:55:10 -0500 Received: from fuyao ([202.38.82.238]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id UAA29300 for ; Sat, 22 Feb 2003 20:53:58 +0800 Message-ID: <001601c2da71$79123070$1600a8c0@fuyao> From: "fuyao" To: Subject: Solvation energy of H2O in water in PCM model Date: Sat, 22 Feb 2003 20:54:01 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id h1MCtDa06665 Hello, everybody! I want to know what is the solvation energy of H2O in water according to PCM model in Gaussian software.Does the solvation energy equal to the vaporization energy(H2O (liquid, 298K, 1atm) ¨¤ H2O (gas,1 atm, 298K))?What is the reaction equation for the solvation energy of water (the state of every species in the equation?) which difine in Gaussian PCM model? Thank you very much in advance. ******************************************* Dr.Yao Fu Department of Chemistry University of Science & Technology of China Hefei, Anhui 230026P. R. China Tel:86-551-3640051(House) 86-551-3606640(Office) Mobile:86-13855190155 Fax:86-551-3606689 E-mail: fuyao@mail.ustc.edu.cn ******************************************* From chemistry-request@server.ccl.net Sat Feb 22 02:49:02 2003 Received: from ns0.scripps.edu ([192.42.82.58]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1M7n2a22901 for ; Sat, 22 Feb 2003 02:49:02 -0500 Received: from antigen.scripps.edu (antigen.scripps.edu [137.131.200.100]) by ns0.scripps.edu (8.11.6/TSRI-4.1rx) with SMTP id h1M7n2819028 for ; Fri, 21 Feb 2003 23:49:02 -0800 (PST) Received: from relay1.scripps.edu(137.131.200.29) by antigen.scripps.edu via csmap id 4064; Fri, 21 Feb 2003 23:41:28 -0800 (PST) Received: from gamow.scripps.edu (gamow.scripps.edu [137.131.252.67]) by relay1.scripps.edu (8.11.6/TSRI-4.2rAV) with ESMTP id h1M7mpZ19579; Fri, 21 Feb 2003 23:48:51 -0800 (PST) Received: from quine.scripps.edu (gamow [137.131.252.67]) by gamow.scripps.edu (8.9.2/TSRI-3.0.1) with SMTP id XAA90282; Fri, 21 Feb 2003 23:48:50 -0800 (PST) Received: by quine.scripps.edu (sSMTP sendmail emulation); Fri, 21 Feb 2003 23:48:43 -0800 Date: Fri, 21 Feb 2003 23:48:43 -0800 From: "David A. Case" To: M Brunsteiner Cc: chemistry@ccl.net Subject: Re: CCL:system size and pressure correlations in MD Message-ID: <20030222074843.GA2404@scripps.edu> References: <3E54C35F.1F4D8F22@ucl.ac.uk> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <3E54C35F.1F4D8F22@ucl.ac.uk> User-Agent: Mutt/1.4i On Thu, Feb 20, 2003, M Brunsteiner wrote: > > I am looking for information on pressure > correlations in liquds. If I did a molecular > dynamics simulation, how would the size of the > pressure fluctuations depend on the system size > (the box-size in an MD simulation) The simplest place I know to look for information on this is section 114 of "Statistical Physics", by Landau and Lifshitz. With some (seemingly reasonable) approximations, the mean square fluctuations in pressure are given by kT/(V*beta), where beta is the compressibility. Hence, roughly, the pressure fluctuations should scale as the inverse square root of the volume. Many moons ago, I ran some water simulations on various box sizes, that seemed to bear this out, but you should probably check things yourself. ..hope this helps...dac -- ================================================================== David A. Case | e-mail: case@scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ================================================================== From chemistry-request@server.ccl.net Sat Feb 22 08:12:53 2003 Received: from cyber7.cyberworldservers.net ([66.206.20.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1MDCra06836 for ; Sat, 22 Feb 2003 08:12:53 -0500 Received: from vplaces.net (unverified [210.187.113.195]) by cyber7.cyberworldservers.net (Vircom SMTPRS 5.3.232) with ESMTP id for ; Sat, 22 Feb 2003 05:12:59 -0800 Message-ID: <3E57774F.2090807@vplaces.net> Date: Sat, 22 Feb 2003 21:12:47 +0800 From: Rowyna Kueh User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en,pdf MIME-Version: 1.0 To: CCL Subject: delphi grid resolution Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hi all, I used delphi for electrostatic calculations on my protein in vacuum with grid resolution 1.5 Angstrom/grid point and zero ionic strength. However, it always end up not finishing the job (core dumped). THis doesn't happen when i change the solvent dielectric to 80. Could anybody please suggest what can be done about it? I know a finer grid resolution will produce more accurate results but how fine should the grid resolution be? With the crashes, I had to run mine with 2.5 Angstrom/grid point for both vacuum and water. Any help would be much appreciated. Thank you. Rowyna Kueh Postgraduate student Universiti Malaya From chemistry-request@server.ccl.net Sat Feb 22 04:42:17 2003 Received: from epr.chem.jyu.fi ([130.234.8.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1M9gFa04705 for ; Sat, 22 Feb 2003 04:42:15 -0500 Received: from jyu.fi (comp56.hnet.jyu.fi [130.234.240.56]) by epr.chem.jyu.fi (8.11.2/8.11.0) with ESMTP id h1M9gF302475 for ; Sat, 22 Feb 2003 11:42:15 +0200 Date: Sat, 22 Feb 2003 11:42:11 +0200 Mime-Version: 1.0 (Apple Message framework v551) Content-Type: multipart/mixed; boundary=Apple-Mail-27-1027738882 Subject: Summer School in Density Functional Theory From: Jussi Eloranta To: chemistry@ccl.net Message-Id: X-Mailer: Apple Mail (2.551) --Apple-Mail-27-1027738882 Content-Type: multipart/alternative; boundary=Apple-Mail-28-1027738882 --Apple-Mail-28-1027738882 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; format=flowed Dear ccl-net members, The 13th Jyv=C3=A4skyl=C3=A4 Summer School (August 11th - 29th 2003) has = one week (Aug 11 thru 15) dedicated for density functional theory. The general=20 course outline is as follows (PDF file as attachment): Density Functional Theory (CH1) Time: 30 hours during 11 - 15 Aug 2003 Location: University of Jyv=C3=A4skyl=C3=A4, Jyv=C3=A4skyl=C3=A4, = Finland. Lecturers: Prof. Jesus Navarro (CSIC - University of Valencia, Spain) Prof. John Perdew (Tulane University, New Orleans, = USA) Course content: Density functional theory of quantum liquids and=20 electronic systems Course credits: ECTS 10 cr (equivalent to 5 study weeks in Finland) Registration: http://www.jyu.fi/summerschool Contacts: Jussi Eloranta (eloranta@jyu.fi) and Juha Ruuska=20 (jss@cc.jyu.fi) Abstract Electronic systems (about 15 hours including discussion and=20 demonstrations): 1. Introduction to density functional theory 2. Wavefunction theory 3. Definitions of density functionals 4. Formal properties of functionals 5. Uniform electron gas 6. Local and semi-local approximations 7. Hybrid functionals and hyper-GGA=D0=A5s 8. Optimized effective potential 9. Test and applications of functionals Quantum liquids (about 15 hours including discussion and=20 demonstrations): 1. The physics of liquid helium 2. Density functional theory and strongly interacting systems 3. Density functional theory for bosons: 4He systems 4. Density functional theory for fermions: 3He systems 5. Mixed statistics 4He - 3He systems Additional homework and related reading will be distributed during the=20= lectures. Jussi Eloranta Jussi Eloranta (eloranta@jyu.fi) Professor of Chemistry University of Jyv=C3=A4skyl=C3=A4 --Apple-Mail-28-1027738882 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=UTF-8 Dear ccl-net members, The 13th Jyv=C3=A4skyl=C3=A4 Summer School (August 11th - 29th 2003) has = one week (Aug 11 thru 15) dedicated for density functional theory. The general course outline is as follows (PDF file as attachment): TimesDensity Functional Theory (CH1) Time: 30 hours during 11 Lucida = Grande-Times 15 Aug 2003 Location: University of Jyv=C3=A4skyl=C3=A4, Jyv=C3=A4skyl=C3=A4, = Finland. Lecturers: Prof. Jesus Navarro (CSIC - University of Valencia, Spain) Prof. John Perdew (Tulane University, New Orleans, USA) Course content: Density functional theory of quantum liquids and electronic systems Course credits: ECTS 10 cr (equivalent to 5 study weeks in Finland) Registration: = 1998,1998,FFFEhttp://www.jyu.fi/summersch= ool0000,0000,FFFD Contacts: Jussi Eloranta = (1998,1998,FFFEeloranta@jyu.fi) and Juha Ruuska = (1998,1998,FFFEjss@cc.jyu.fi) Abstract Electronic systems (about 15 hours including discussion and demonstrations): 1. Introduction to density functional theory 2. Wavefunction theory 3. Definitions of density functionals 4. Formal properties of functionals 5. Uniform electron gas 6. Local and semi-local approximations 7. Hybrid functionals and hyper-GGALucida = Grande=D0=A5Timess 8. Optimized effective potential 9. Test and applications of functionals Quantum liquids (about 15 hours including discussion and demonstrations): 1. The physics of liquid helium 2. Density functional theory and strongly interacting systems 3. Density functional theory for bosons: 4He systems 4. Density functional theory for fermions: 3He systems 5. Mixed statistics 4He Lucida = Grande-Times 3He systems Additional homework and related reading will be distributed during the lectures. 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multipart/alternative; boundary=Apple-Mail-29-1027738883 --Apple-Mail-29-1027738883 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed --Apple-Mail-29-1027738883 Content-Transfer-Encoding: 7bit Content-Type: text/enriched; charset=US-ASCII --Apple-Mail-29-1027738883-- --Apple-Mail-27-1027738882-- From jkl@ccl.net Sat Feb 22 14:09:13 2003 -0500 Return-Path: Message-ID: <20030222190911.2645.qmail@web13208.mail.yahoo.com> Received: from [129.70.136.201] by web13208.mail.yahoo.com via HTTP; Sat, 22 Feb 2003 11:09:11 PST Date: Sat, 22 Feb 2003 11:09:11 -0800 (PST) From: Orlov Yury Subject: 03.08.04 Symp. Integrative Bioinformatics - 2003, Bielefeld, Germany To: chemistry@ccl.net Symposium Integrative Bioinformatics Bielefeld, Germany, August 4th - 5th, 2003 http://cweb.uni-bielefeld.de/agbi/home/index.html?id=142 Molecular biology produces huge amounts of data in the post-genomic era. Among them, there is data describing metabolic mechanisms and pathways, structural genomic organization, patterns of regulatory regions; proteomics, transcriptomics, and metabolomics data. On one hand, analysis of these data is determined essentially by the methods and concepts of computer science; on the other hand, it depends on a range of biological tasks solved by researchers. Currently, there are about 400 database informational systems and various analytical tools available via the Internet and directed at solving various biological tasks. The challenge we have is to integrate these list-parts > from genomics and proteomics at novel levels of understanding. Integrative Bioinformatics would be this new area of research using the tools of computer science and electronic infrastructure applied to Biotechnology. These tools will also represent the backbone of the concept of virtual cell. This symposium addresses primarily the scientists working in this emerging field of Integrative Bioinformatics and, hence, would discuss the corresponding problems and present concepts. Besides invited talks, we would like to invite all researchers interested in these problems and active participation in this symposium. The number of participants will be restricted. Topics · Molecular Databases/ Information Systems · Database Integration · Metabolic Network Control · Metabolic Engineering · Metabolic and Regulatory Networks · Metabolic and Regulatory Network Modeling Deadlines Extended Abstracts - April 15th Notification of authors - June 1st Registration - June 15th Organization Committee R. Hofestaedt (University Bielefeld) N. Kolchanov (Russian Academy of Science, Novosibirsk) T. Dandekar (University Wuerzburg) Contact Prof. Dr. Ralf Hofestaedt Bielefeld University Bioinformatics Department Universitätsstrasse 25 D-33615 Bielefeld E-Mail: bio-workshop@techfak.uni-bielefeld.de Organization Bielefeld University, IMBIO e.V. and DFG-Schwerpunkt Informatikmethoden zur Analyse und Interpretation grosser genomischer Datenmengen http://cweb.uni-bielefeld.de/agbi/home/index.html?id=142 __________________________________________________ Do you Yahoo!? Yahoo! Tax Center - forms, calculators, tips, more http://taxes.yahoo.com/