From knut.borve@kj.uib.no Wed May 7 03:41:46 1997 Received: from noralf.uib.no for knut.borve@kj.uib.no by www.ccl.net (8.8.3/950822.1) id DAA18456; Wed, 7 May 1997 03:05:34 -0400 (EDT) Received: from nkjkjb (actually pc-52-100.kj.uib.no) by noralf.uib.no with SMTP (PP); Wed, 7 May 1997 09:05:11 +0200 Message-Id: <3.0.32.19970507090541.00934e70@alf.uib.no> X-Sender: nkjkb@alf.uib.no X-Mailer: Windows Eudora Pro Version 3.0 (32) X-Priority: 1 (Highest) Date: Wed, 07 May 1997 09:05:46 +0200 To: chemistry@www.ccl.net From: "Knut J. Borve" Subject: Evaluation of PM3(tm) as a Geometry Generator.... Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear colleagues; During the past two years a number of postings to CCL have requested information about PM3(tm), as published by Spartan Inc. Due to an unfortunate delay of the paper describing the parametrization, information has been left to level of rumors and short comments in manuals. In our research group we felt the need of more information about this method, and decided to carry out a number of test of relevance to the study of chemical reactions. The results are now available in the following paper: Knut J. B=F8rve, Vidar R. Jensen, Tor Karlsen, Jon Andreas St=F8vneng and Ol= e Swang=20 "Evaluation of PM3(tm) as a Geometry Generator in Theoretical Studies of Transition-Metal-Based Catalysts for Polymerizing Olefins" J.Mol.Model. 1997, 3, 193 - 202 The abstract of this paper is available at:=20 http://science.springer.de/jmm/abstracts/1997/70030193.htm Sincerely yours (:-) Knut B=F8rve Dr. Knut J. B=F8rve, Dept. of Chemistry, Univ. of Bergen, Norway. Snail-mail: Dept. of Chemistry, All=E9gaten 41, N-5007 Bergen, Norway E-mail: knut.borve@kj.uib.no; Tel (47) 55 58 33 65; Fax (47) 55 58 94 90. URL http://www.kj.uib.no/personer/kjborve.html From grzybek@athena.chemie.uni-erlangen.de Wed May 7 03:46:04 1997 Received: from athena.chemie.uni-erlangen.de for grzybek@athena.chemie.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id DAA18573; Wed, 7 May 1997 03:19:06 -0400 (EDT) Received: from localhost by athena.chemie.uni-erlangen.de via SMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI.AUTO) id JAA28787; Wed, 7 May 1997 09:19:01 +0200 Date: Wed, 7 May 1997 09:19:01 +0200 (MDT) From: Stefan Grzybek To: Vladislav Vassiliev cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:How to calculate pKa values in large proteins?... In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 6 May 1997, Vladislav Vassiliev wrote: > Dear Netters: > > Let's imagine I have coordinates of a real protein (for example, from > PDB) and now I would like to know the pKa values of all the residues > (Asp's, Glu's, Lys's, Arg's, His's) at a given pH. What kind of programs > could predict these pKa values? > > I would also be interested in any references concerning the approaches of > this kind of prediction. > > Thanks in advance, > Dr. V.Vassiliev There are different approaches available for this kind of calculation. The main differences are how the electrostatic potentials and interaction energies are calculated and how the interacting charges are treated to calculate ionization states. To the first point: It is possible to calculate the electrostatic interactions simply using Coulomb's law with an appropriately choosen dielectric constant or to use solutions of the Poisson-Boltzmann equation to calculate interaction energies. The most programs I know of, use solutions to the Poisson-Boltzmann equation for calculating interaction energies. The second point: First is possible to use the Tanford-Roxby approximation to solve the problem of interactiong ionization states; however this breaks down if there are strongly interacting residues present. Better is to consider the real statistical mechanical average over all possible ionization states. This however has the drawback that calculating the ionization states of a small protein with only about 25 to 30 ionizable residues already becomes problematic. Therefore people have invented the 'reduced site' approximation, monte carlo methods or mixed tanford-roxby/statistical mechanics methods. Recent developments in this field focus on the incorporation of protein dynamics or sidechain flexibility into the treatment of pK-calculations. Some programs I know of: MacroDox by Scott H. Northrup (uses the Tanford-Roxby approximation) http://pirn.chem.tntech.edu/macrodox.html MEAD by Donald Bashford (bashford@scripps.edu) ftp://ftp.scripps.edu/pub/electrostatics/ There has also been developed a pk-calculation program suite in the lab of Barry Honig by Andreas Windemuth. Mail to pka@cumbnd.bioc.columbia.edu or windemut@cumbnd.bioc.columbia.edu for further information. Since there is a large amount of literature in this field, I don't append a list here. If you are interested, please contact me directly. Hope this helps, Stefan Grzybek --- | Stefan Grzybek email: grzybek@ruf.uni-freiburg.de | | grzybek@athena.chemie.uni-erlangen.de | | http://athena.chemie.uni-erlangen.de/~grzybek | | Universitaet Freiburg, Institut fuer Biologie II, Biochemie | | der Pflanzen, Schaenzlestr. 1, D-79104 Freiburg, Germany | | Voice: +49 +761 203-2703 or -2796, Fax: +49 +761 203-2601 | From chrirena@techunix.technion.ac.il Wed May 7 04:41:37 1997 Received: from techunix.technion.ac.il for chrirena@techunix.technion.ac.il by www.ccl.net (8.8.3/950822.1) id EAA19576; Wed, 7 May 1997 04:03:52 -0400 (EDT) Received: from localhost (chrirena@localhost) by techunix.technion.ac.il (8.8.5/8.6.10) with SMTP id LAA02138 for ; Wed, 7 May 1997 11:03:41 +0300 (IDT) Date: Wed, 7 May 1997 11:03:40 +0300 (IDT) From: Irena Efremenko To: CHEMISTRY@www.ccl.net Subject: large scale calculations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, I need to calculate big (50-100 atoms) second and third row transition metals clusters with geometry optimization. In this connection I have two questions. First, does anybody know any available ASED or other EH based program? Second, how can I do DFT calculations for such clusters and where can I find corresponding parametrization for Pd, for example? Thanks in advance, Dr. Irena Efremenko chrirena@techunix.technion.ac.il Chemical Engeneering Department, Technion, Israel Institute of Technology Kyriat Technion, 32000, Haifa, Israel Tel. (972)-4-8292902 Fax. (972)-4-8230476 From omar@arkham.boston.sgi.com Wed May 7 04:45:38 1997 Received: from sgi.sgi.com for omar@arkham.boston.sgi.com by www.ccl.net (8.8.3/950822.1) id EAA19673; Wed, 7 May 1997 04:12:23 -0400 (EDT) Received: from sgibos.boston.sgi.com ([169.238.34.4]) by sgi.sgi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id BAA28427; Wed, 7 May 1997 01:12:22 -0700 env-from (omar@arkham.boston.sgi.com) Received: from arkham.boston.sgi.com by sgibos.boston.sgi.com via ESMTP (951211.SGI.8.6.12.PATCH1042/940406.SGI) id EAA17647; Wed, 7 May 1997 04:12:12 -0400 Received: (from omar@localhost) by arkham.boston.sgi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id EAA18186; Wed, 7 May 1997 04:12:09 -0400 From: "Omar G. Stradella" Message-Id: <9705070412.ZM18184@arkham.boston.sgi.com> Date: Wed, 7 May 1997 04:12:09 -0400 In-Reply-To: Xiaofeng Duan "CCL:[Q]TCGMSG on SGI" (May 6, 11:52am) References: Organization: Silicon Graphics, Inc. Reply-to: omar@boston.sgi.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net, duanx@Picard.ml.wpafb.af.mil Subject: Re: CCL:[Q]TCGMSG on SGI Cc: omar@boston.sgi.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi Xiaofeng, The problem is that you are running out of semaphore sets. By default, the machines are configured with a limit of 10. Use systune (as root) to increase semmni, for example to 60. Another alternative would be to use the TCGMSG version that is based on MPI from PNNL: http://www.emsl.pnl.gov:2080/docs/global/tcgmsg.html Omar On May 6, 11:52am, Xiaofeng Duan wrote: > Subject: CCL:[Q]TCGMSG on SGI > Hi, everyone! > I am running paralleled GAMESS on SGI machines. I found there is a > problem that the TCGMSG which is used to parallel GAMESS only allows me to > use maximum 8 processors although the machines has 16 and 32 processors > respectively. Following is the error message I got when I tried running > TCGMSG for testing program "hello" with 16 processors on the machine > which is Origin 2000 having 32 processors: > ----------------------------------------- > hpc03-1:/fs31/duanx/tcgmsg/ipcv4.0/ parallel hello > Creating: host=hpc03-1, user=duanx, > file=/fs31/duanx/tcgmsg/ipcv4.0/hello.x, port=2376 > 0: SemSetCreate: n_sem has invalid value 48 (0x30). > system error message: Permission denied > 16: interrupt > ----------------------------------------- > I don't know what caused the above problem. Could somebody give me a help > with it? > Thanks! > **************************************** > Xiaofeng Duan, Ph.D > WL/MLBP, Bldg. 654 > 2941 P St. Ste. 1 > Wright-Patterson AFB, OH 45433 > (513)255-9164 > duanx@Picard.ml.wpafb.af.mil > **************************************** > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: duanx@Picard.ml.wpafb.af.mil > -- Original Sender From: Address: duanx@Picard.ml.wpafb.af.mil > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >-- End of excerpt from Xiaofeng Duan -- +---------------------------------------------------------------------+ Omar G. Stradella, Ph.D. Supercomputing Applications Silicon Graphics, Inc. Computational Chemistry One Cabot Road, Hudson, MA 01749, USA N 42 22'41" W 71 33'45" E-mail: omar@boston.sgi.com Phone: +1-508-567-2258 FAX: +1-508-562-4755 http://www.sgi.com/ChemBio http://reality.sgi.com/omar +-------- Ph-nglui mglw'nafh Cthulhu R'lyeh wgah'nagl fhtagn -------+ From dario@rs5.csrsrc.mi.cnr.it Wed May 7 05:41:38 1997 Received: from rs5.csrsrc.mi.cnr.it for dario@rs5.csrsrc.mi.cnr.it by www.ccl.net (8.8.3/950822.1) id FAA20414; Wed, 7 May 1997 05:21:39 -0400 (EDT) Received: by rs5.csrsrc.mi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA15257; Wed, 7 May 1997 11:20:00 +0100 Date: Wed, 7 May 1997 11:20:00 +0100 From: dario@rs5.csrsrc.mi.cnr.it (Dario Bressanini) Message-Id: <9705071020.AA15257@rs5.csrsrc.mi.cnr.it> To: CHEMISTRY@www.ccl.net Subject: Electron affinities: Recent reviews ? Dear CCLers, Could someone point me to some recent (say, last 10 years) review on Atomic and Molecular electron affinities? I am interested in both Experimental results and in theoretical calcualations as well. Thanks DArio Bressanini dario@rs5.csrsrc.mi.cnr.it From bruno@antas.agraria.uniss.it Wed May 7 05:45:49 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id EAA20228; Wed, 7 May 1997 04:56:08 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA066085295; Wed, 7 May 1997 10:54:55 +0200 Date: Wed, 7 May 1997 10:55:04 +0100 (NFT) From: "Dr. Bruno Manunza" To: Andrea Gerson Cc: chemistry@www.ccl.net Subject: Re: CCL:dynamics - part force field, part qunatum mechanics In-Reply-To: <3.0.1.32.19970507100259.006ef954@lv.levels.unisa.edu.au> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 7 May 1997, Andrea Gerson wrote: > Hi all, > > I am interested in finding out about molecular dynamics codes that contain > part force field and part qunatum mechanics, that is so the molecule/atoms > of specific interest can be looked at qunatum mechanically. Does anybody > know of/about these codes? Do they have a proven track record? Availablility? > > Many thanks > > Andy > Andy, you are probably looking for some Car-Parrinello software, there are a few of such programs available on the net, for a list of them check the software page of our site at http://antas.agraria.uniss.it/software.html Also have a look to our Molecular Modeling Links page http://antas.agraria.uniss.it/molmod.html, where you'll find links to pages of some groups with experience about the problem. There is also a MM/QM code (PIMM), by J. Lindner, A. E. Smith, M. Kroeker, which may be of your interest; you may check for it at http://tutor.oc.chemie.th-darmstadt.de/TZ/AKLindner/pimm_e.html Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From redime@azur.incm.u-nancy.fr Wed May 7 05:50:47 1997 Received: from brown.incm.u-nancy.fr for redime@azur.incm.u-nancy.fr by www.ccl.net (8.8.3/950822.1) id FAA20406; Wed, 7 May 1997 05:20:42 -0400 (EDT) Received: from azur.incm.u-nancy.fr by brown.incm.u-nancy.fr via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for <@brown.incm.u-nancy.fr:chemistry@www.ccl.net> id LAA15804; Wed, 7 May 1997 11:20:28 +0100 Received: (from redime@localhost) by azur.incm.u-nancy.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) id LAA26591 for chemistry@www.ccl.net; Wed, 7 May 1997 11:14:03 +0100 From: "Redime HADJI" Message-Id: <9705071114.ZM26589@azur.incm.u-nancy.fr> Date: Wed, 7 May 1997 11:14:03 -0400 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: CCL :micelles Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, these are your answers on my question about MD simulation of micelles. Thanks for your participation. Redime 1------------------------------------------------------- {*} molecular dynamics simulations of MICELLE(S), conformational behaviour of {*} peptides in micelles (in paticular in SDS micelles). Please contact Dr. Sudha Veeraraghavan at Tufts U. She has done a lot of work in this area. Her email address is: sudha@biba.med.tufts.edu Cheers -raman ___________________________________________________________________ C.S.Raman Tel: (714) 824-4322 University of California Fax: (714) 824-8540 Dept. MB & B email: raman@indigo1.biomol.uci.edu 3205 Bio Sci II Irvine, CA 92697-3900 ------------------------------------------------------------------- In a time of drastic change it is the learners who inherit the future. The learned usually find themselves equipped to live in a world that no longer exists. --Eric Hoffer ___________________________________________________________________ 2-------------------------------------------------------------------- Check MacKerell, J.Phys.Chem. 1995; 99: 1846 which documents a simulation of a SDS micelle. Refences to other works may be found in that paper. Alex MacKerell, Ph.D. Assistant Professor School of Pharmacy University of Maryland at Baltimore 20 North Pine Street Baltimore, MD 21201 410-706-7442 410-706-0346 (fax) alex@mmiris.ab.umd.edu http://www.pharmacy.ab.umd.edu/~alex/ 3-------------------------------------------------------------------- A search on the Beilstein gave these results: Author: Rusling, James F.; Kumosinski, Thomas F. Reference: Journal, JPCHAX, J.Phys.Chem., EN, 99, 22, 1995, 9241-9247 Title: An Approximation to Hydrophobic Attraction for Molecular Dynamics of Self-Assembled Surfactant Aggregates uthor: MacKerell, Alexander D. Reference: Journal, JPCHAX, J.Phys.Chem., EN, 99, 7, 1995, 1846-1855 Title: Molecular Dynamics Simulation Analysis of a Sodium Dodecyl Sulfate Micelle in Aqueous Solution: Decreased Fluidity of the Micelle Hydrocarbon Interior Author: Guba, Wolfgang; Haessner, Rainer; Breipohl, Gerd; Henke, Stefan; Knolle, Johen; et al. Reference: Journal, JACSAT, J.Amer.Chem.Soc., EN, 116, 17, 1994, 7532-7540 Title: Combined Approach of NMR and Molecular Dynamics within a Biphasic Membrane Mimetic: Conformation and Orientation of the Bradykinin Antagonist Hoe 140 Author: Klein, Michael L. Reference: Journal, JCFTEV, J.Chem.Soc.Faraday Trans., EN, 88, 13, 1992, 1701-1706 Title: Conformations of Flexible Molecules in Fluid Phases Author: Karaborni, S.; O'Connell, J. P. Reference: Journal, JPCHAX, J.Phys.Chem., EN, 94, 6, 1990, 2624-2631 Title: Molecular Dynamics Simulations of Model Micelles. 4. Effects of Chain Length and Head Group Characteristics Author: Linse, Per Reference: Journal, JCPSA6, J.Chem.Phys., EN, 93, 2, 1990, 1376-1385 Title: Accurate solution of a highly asymmetric electrolyte: Molecular dynamics simulation and integral equation Author: Watanabe, Kyoko; Klein, Michael L. Reference: Journal, JPCHAX, J.Phys.Chem., EN, 93, 19, 1989, 6897-6901 Title: Shape Fluctuations in Ionic Micelles Author: Joensson, Bo; Edholm, Olle; Teleman, Olle Reference: Journal, JCPSA6, J.Chem.Phys., EN, 85, 4, 1986, 2259-2271 Title: Molecular dynamics simulations of a sodium octanoate micelle in aqueous solution Author: Szleifer, I.; Ben-Shaul, A.; Gelbart, W. M. Reference: Journal, JCPSA6, J.Chem.Phys., EN, 85, 9, 1986, 5345-5358 Title: Chain statistics in micelles and bilayers: Effects of surface roughness and internal energy Author: Woods, M. C.; Haile, J. M.; O'Conell, J.P. Reference: Journal, JPCHAX, J.Phys.Chem., EN, 90, 9, 1986, 1875-1885 Title: Internal Structure of a Model Micelle via Computer Simulation. 2. Spherically Confined Aggregates with Mobile Head Author: Gruen, David W. R. Reference: Journal, JPCHAX, J.Phys.Chem., EN, 89, l, 1985, 146-153 Title: A Model for the Chains in Amphiphilic Aggregates. 1. Comparison with a Molecular Dynamics Simulation of a Bilayer Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it ------------------------------------------------------ -- ooooooooooooooooooooooooooooooooooooooooooooooooooooo Redime HADJI-PFEFFER redime@incm.u-nancy.fr Lab. Chimie theorique Univer. NancyI, France tel:+33-(0)3.83.91.20.00 poste : 32.70 fax:+33-(0)3.83.91.25.30 La vie est belle et c'est tant mieux J.-J. Vanier oooooooooooooooooooooooooooooooooooooooooooooooooooooo From jsl@virgil.ruc.dk Wed May 7 06:41:40 1997 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.8.3/950822.1) id FAA21086; Wed, 7 May 1997 05:59:35 -0400 (EDT) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by emma.ruc.dk (8.8.5/8.8.5) with ESMTP id MAA02324; Wed, 7 May 1997 12:04:24 +0200 (MET DST) Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 7 May 97 11:58:26 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 7 May 97 11:58:18 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: mg2@DEC3600.boa.uni.torun.pl, chemistry@www.ccl.net Date: Wed, 7 May 1997 11:58:13 +0100 Subject: CCL:G:GAUSSIAN-localization Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <28BB2481B52@virgil.ruc.dk> Turski Przemyslaw: > I have a small request for people who use Gaussian 94. > I have problems with localization. > For example in methane CH4 I expected to got 4 equivalent orbitals > (hibridization sp3) localized on each bond C-H, but it just didn't work. The molecular orbitals obtained from a Hartree-Fock calculation are the so-called canonical orbitals that diagonalize the Fock operator. These molecular orbitals are typically "delocalized" over the whole of the molecule, they are orthogonal and transform according to the irreducible representations of the molecular symmetry point group. The canonical orbitals are sometimes characterized as "spectroscopic" orbitals; e.g., they have a unique physical significance within the context of Koopmans' theorem. But molecular orbitals are one-electron wavefunctions and are not observables. In principle, they only serve as convenient building blocks in the construction of many-electron wavefunctions. In fact, the determinantal many-electron wavefunction resulting from a Hartree-Fock calculation is invariant towards a unitary transformation of the occupied orbitals. It is thus possible to transform the canonical set of orbitals into a set of "localized" orbitals (a number of localization criteria have been suggested). The localized orbitals generally correspond to bond orbitals and lone-pairs, and thus preserve the conventional picture dating from G.N. Lewis' famous 1916 paper on electron-pair bonds. However, in some cases orbital localization breaks down, f.ex. for aromatic pi-systems. Localized orbitals can be produced with G94 by using the AIM keyword with the BO option, see "Gaussian 94. User's Reference", p 30. Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757781 + 2710 Roskilde University (RUC) Fax: +45 46757721 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://frederik.ruc.dk/dis/chem/psos =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From windus@ccl.net Wed May 7 11:41:41 1997 Received: from bedrock.ccl.net for windus@ccl.net by www.ccl.net (8.8.3/950822.1) id KAA26292; Wed, 7 May 1997 10:54:02 -0400 (EDT) Received: for windus@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id KAA17282; Wed, 7 May 1997 10:53:59 -0400 (EDT) From: Theresa Windus Message-Id: <199705071453.KAA17282@bedrock.ccl.net> Subject: Reviewers needed To: CHEMISTRY@www.ccl.net Date: Wed, 7 May 1997 10:53:59 -0400 (EDT) Cc: windus@ccl.net X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hello all! Dr. Tim Mattson and I are editing a proceedings for the "Computational chemistry on clusters, MPPs and other non-traditional computers" symposium held April 13-17, 1997 at the ACS meeting in San Francisco. We are now looking for people who would be interested in reviewing the papers (chapters) of the proceedings. If you would be interested, please send me the following information at windus@ccl.net: Name Snail mail address e-mail address phone number area of expertise how many papers you would like to review (1, 2, or 3) We need at least two reviewers for each of the papers, so your help would be greatly appreciated. Thanks for your attention, Theresa Windus PET ASC MSRC On-site Lead windus@ccl.net (937) 255-2715 x218 From awindemu@curagen.com Wed May 7 14:41:42 1997 Received: from guarneri.curagen.com for awindemu@curagen.com by www.ccl.net (8.8.3/950822.1) id OAA29716; Wed, 7 May 1997 14:08:55 -0400 (EDT) Received: from [172.16.4.127] by guarneri.curagen.com via SMTP (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA25793; Wed, 7 May 97 14:08:44 -0400 Message-Id: <3370C4AF.1ED8@curagen.com> Date: Wed, 07 May 1997 14:06:39 -0400 From: Andreas Windemuth Organization: Curagen Corporation X-Mailer: Mozilla 3.01Gold (WinNT; I) Mime-Version: 1.0 To: Theresa Windus Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Reviewers needed References: <199705071453.KAA17282@bedrock.ccl.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Theresa, Thanks for asking me for help in reviewing. I would be happy to review one or two of the papers you mention. In fact, I would very much apreciate if you could send me a formal request to review papers, maybe stating my "outstanding" expertise in molecular modelling, as I could use such a letter to support my upcoming application for permanent residence! If it is not too much trouble. In any case I will be available. Thanks, Andreas Windemuth CuraGen Corporation 555 Long Wharf Drive New Haven, CT 06511 awindemu@curagen.com (203) 401 3330 ext 323 Molecular Modelling 1-2 Theresa Windus wrote: > > Hello all! > Dr. Tim Mattson and I are editing a proceedings for the > "Computational chemistry on clusters, MPPs and other non-traditional > computers" symposium held April 13-17, 1997 at the ACS meeting in > San Francisco. We are now looking for people who would be interested > in reviewing the papers (chapters) of the proceedings. > If you would be interested, please send me the following information > at windus@ccl.net: > > Name > Snail mail address > e-mail address > phone number > area of expertise > how many papers you would like to review (1, 2, or 3) > > We need at least two reviewers for each of the papers, so your > help would be greatly appreciated. > > Thanks for your attention, > > Theresa Windus > PET ASC MSRC On-site Lead > windus@ccl.net > (937) 255-2715 x218 > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: windus@ccl.net > -- Original Sender From: Address: windus@ccl.net > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html From vgusev@triprinceton.org Wed May 7 18:41:41 1997 Received: from pluto.njcc.com for vgusev@triprinceton.org by www.ccl.net (8.8.3/950822.1) id SAA18528; Wed, 7 May 1997 18:20:50 -0400 (EDT) Received: from monaco (crystal.njcc.com [199.224.2.122]) by pluto.njcc.com (8.8.5/8.8.3) with SMTP id SAA18740 for ; Wed, 7 May 1997 18:20:51 -0400 (EDT) Message-Id: <3.0.1.32.19970507181910.00909d40@pop.njcc.com> X-Sender: vgusev@pop.njcc.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Wed, 07 May 1997 18:19:10 -0400 To: chemistry@www.ccl.net From: Vladimir Gusev Subject: Butane intermolecular interaction potentials Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear list, We are about to start the Monte Carlo simulation of butane adsorption in carbon pores. I would appreciate pointing me to the literature where the intermolecular potentials of butane (including those in the bulk phase) were studied. Thank you. Vladimir Gusev TRI/Princeton 601 Prospect Ave, P.O. Box 625 tel: 609/924-3150 ext. 45 Princeton, NJ 08542, USA fax: 609/683-7149 web: http://pluto.njcc.com/~vgusev From mebel@linsgi.iams.sinica.edu.tw Wed May 7 22:41:44 1997 Received: from linsgi.iams.sinica.edu.tw for mebel@linsgi.iams.sinica.edu.tw by www.ccl.net (8.8.3/950822.1) id WAA24166; Wed, 7 May 1997 22:16:58 -0400 (EDT) Received: by linsgi.iams.sinica.edu.tw (940816.SGI.8.6.9/930416.SGI.AUTO) id LAA09054; Tue, 8 May 2001 11:46:39 -0700 Date: Tue, 8 May 2001 11:46:35 -0700 (PDT) From: "A. Mebel" To: Computational Chemistry List Subject: TURBOMOL Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members: Can anyone give me information how I can purchase TURBOMOL belonging to the Biosym/MSI company and what is the price and the license conditions. Thank you very much. Alexander Mebel