From tratnyek@ese.ogi.edu Fri Jul 25 01:13:19 1997 Received: from ese.ogi.edu for tratnyek@ese.ogi.edu by www.ccl.net (8.8.3/950822.1) id AAA00339; Fri, 25 Jul 1997 00:13:43 -0400 (EDT) Received: from [129.95.74.47] (pgt3.ese.ogi.edu) by ese.ogi.edu (4.1/SMI-4.1_0a) id AA20918; Thu, 24 Jul 97 21:13:40 PDT Message-Id: In-Reply-To: <199707241417.KAA33652@f01n05.cac.psu.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 24 Jul 1997 21:14:56 -0800 To: chemistry@www.ccl.net From: "Paul G. Tratnyek" Subject: Re: CCL:mac program for solving chemical equilibria Cc: i1s@psu.edu (Inge Schuster) >Hi! Does anyone know of any program for the Mac which can do calculations >associated with simultaneous chemical equilibria, titrations, etc. in >non-aqueous media ( where pH is not a factor)? The most sophisticated speciation programs I have seen are for geochemistry. They can handle lots of species, speciation at solid surfaces, etc. Of course, the concern of geochemists is exclusively with aqueous systems. The most recent one I have seen running on a Mac is ChemEQL 2.0. Info at: http://www.eawag.ch/soft/chemeql.html From wall@phys.chem.ethz.ch Fri Jul 25 03:13:24 1997 Received: from bacon.ethz.ch for wall@phys.chem.ethz.ch by www.ccl.net (8.8.3/950822.1) id DAA01127; Fri, 25 Jul 1997 03:11:03 -0400 (EDT) Received: (from wall@localhost) by bacon.ethz.ch (8.8.6/8.8.6) id JAA07350; Fri, 25 Jul 1997 09:10:33 +0200 (CEST) Date: Fri, 25 Jul 1997 09:10:33 +0200 (CEST) Message-Id: <199707250710.JAA07350@bacon.ethz.ch> From: Ernst-Udo Wallenborn To: chemistry@www.ccl.net, duanx@Picard.ml.wpafb.af.mil Subject: CCL:compiling Gamess on SGI O2 In-Reply-To: References: Xiaofeng Duan writes: >Does anyone has experience in compiling Gamess on SGI O2 (R10000) machine? >We tried to do so (Gamess version 31 Oct. 96) recently on the machine (IRIX >6.3, Fortran 7.1), and it seemed like everything went smoothly, no >error messages during compiling and linking. However, the binary file was >not excutable. When we run it, we get a message like "Exec format error". We >tried to set ARCH='-r10000' and ARCH=' '; the result was the same. >It would be appreciated if someone can help in pointing out what the problem >could be? You probably had an old binary lying around somewhere. On our O2 (R10000, IRIX 6.3 f77 7.1) the 21 Nov 95 version of GAMESS compiled without any problems and we have not experienced the error you report. I suggest you redo the installation from scratch in a clean environment. sorry i couldn't help you more. From cex1kh@surrey.ac.uk Fri Jul 25 04:13:25 1997 Received: from mailc.surrey.ac.uk for cex1kh@surrey.ac.uk by www.ccl.net (8.8.3/950822.1) id DAA01321; Fri, 25 Jul 1997 03:53:52 -0400 (EDT) Message-Id: <199707250753.DAA01321@www.ccl.net> Received: from surrey.ac.uk by mailc.surrey.ac.uk id <02448-0@mailc.surrey.ac.uk>; Fri, 25 Jul 1997 08:53:51 +0100 Subject: CCL: Cu-zeolite - adsorbate interaction param To: chemistry@www.ccl.net Date: Fri, 25 Jul 1997 08:53:50 +0100 (BST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit From: Ms Kylie Headon Sender: cex1kh@surrey.ac.uk Does anybody know of any Lennard-Jones (6-12) interaction parameters for Cu loaded zeolites interacting with CH4 or NO or O2? A thorough literature search has turned up no data. -------------------------------------------- Kylie Headon cex1kh@surrey.ac.uk From msj@fskru5.hre.hydro.com Fri Jul 25 07:13:26 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id HAA02096; Fri, 25 Jul 1997 07:05:30 -0400 (EDT) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id NAA21800; Fri, 25 Jul 1997 13:34:58 +0200 From: "Merethe Sjovoll" Message-Id: <9707251334.ZM21798@fskru5.hre.hydro.com> Date: Fri, 25 Jul 1997 13:34:58 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: What is really a hydrogen bond? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everobody, I am interesting in sharing any experience people have with mimicing hydrogen bonds in forcefields. The main contribution to an O...H bond is obviously the coulombic interaction. The other thing is dispersion. The coulombic interaction is usually represented by two point charges and dispersion by a -C/R**6 term in a forcefield - I have also seen the term R/R**10 used. However, the hydrogen bonds also have a directional character which is not described by this simple model. Are really forcefields of the form described above generally able to describe structures with hydrogen bonds? I would very much like to know the view of my colleagues on what a hydrogen bond really is made of and what it takes to describe it. Best wishes Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ******************************************************** From jkp@physics.utoledo.edu Fri Jul 25 10:13:28 1997 Received: from astro1.panet.utoledo.edu for jkp@physics.utoledo.edu by www.ccl.net (8.8.3/950822.1) id JAA02681; Fri, 25 Jul 1997 09:31:04 -0400 (EDT) Received: from aloha.physics.utoledo.edu ([131.183.161.49]) by astro1.panet.utoledo.edu with ESMTP id <392126-1>; Fri, 25 Jul 1997 09:30:58 -0400 Received: from [131.183.61.92] (jkpmac.chem.utoledo.edu) by aloha.physics.utoledo.edu (Netscape Mail Server v2.02) with ESMTP id AAA266 for ; Fri, 25 Jul 1997 09:31:45 -0400 X-Sender: jkp-chem@aloha.physics.utoledo.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 25 Jul 1997 09:30:52 -0400 To: chemistry@www.ccl.net From: jkp@physics.utoledo.edu (Jens Petersohn) Subject: Recent 32bit IRIX 6.2 GAMESS executable... We have a 32bit IRIX 6.2 GAMESS executable I am willing to distribute on request. Jens Petersohn Arts & Sciences Instrumentation Center University of Toledo From peon@medchem.dfh.dk Fri Jul 25 10:25:34 1997 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.8.3/950822.1) id JAA02732; Fri, 25 Jul 1997 09:37:52 -0400 (EDT) Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by danpost.uni-c.dk (8.8.6/8.6) with SMTP id PAA20194; Fri, 25 Jul 1997 15:37:53 +0200 (METDST) Received: from [130.244.175.47] (dialup175-1-47.swipnet.se [130.244.175.47]) by medchem.dfh.dk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id RAA05565; Fri, 25 Jul 1997 17:24:21 +0200 Message-Id: In-Reply-To: <9707251334.ZM21798@fskru5.hre.hydro.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 25 Jul 1997 15:34:27 +0200 To: Merethe.Sjovoll@hre.hydro.com From: Per-Ola Norrby Subject: Re: CCL:What is really a hydrogen bond? Cc: chemistry@www.ccl.net Merethe Sjovoll wrote: >I am interesting in sharing any experience people have with mimicing hydrogen >bonds in forcefields. The main contribution to an O...H bond is obviously the >coulombic interaction. The other thing is dispersion. >The coulombic interaction is usually represented by two point charges and >dispersion by a -C/R**6 term in a forcefield - I have also seen the term >R/R**10 >used. > However, the hydrogen bonds also have a directional character which is not >described by this simple model. >Are really forcefields of the form described above generally able to describe >structures with hydrogen bonds? Several force fields get good results with this simple model. You do get some directionality from the electrostatics, irrespective of whether you use an X-H dipole or partial negative charge on X and positive charge on H (I find it easier to visualize the directionality with the dipole model, but the result is the same with point charges). Other force fields, like (original) MM3, add specific directionality terms (e.g. a cosine function). I'm not sure whether this actually improve the results, I believe it's much more important to have a well-balanced electrostatic picture. Yet another way to get a better picture might be to include geometry-dependent polarization of the charge, but not many available force fields have this feature. I believe you get something like it in the Cerius2 implementation of UFF (a "charge equilibration"), but I'm not impressed with the results. Best regards, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Per-Ola Norrby, peon@medchem.dfh.dk Royal Danish School of Pharmacy, Dept. of Med. Chem. Universitetsparken 2, DK-2100 Copenhagen, Denmark Tel: +45-35376777-506, +45-35370850, fax +45-35370922 From chpajt@bath.ac.uk Fri Jul 25 11:13:36 1997 Received: from pat.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id KAA03194; Fri, 25 Jul 1997 10:40:26 -0400 (EDT) Received: (qmail 4223 invoked from network); 25 Jul 1997 14:40:21 -0000 Received: from mary.bath.ac.uk (HELO bath.ac.uk) (mmdf@138.38.32.14) by pat.bath.ac.uk with SMTP; 25 Jul 1997 14:40:21 -0000 Date: Fri, 25 Jul 1997 15:40:19 +0100 (BST) From: A J Turner To: Merethe.Sjovoll@hre.hydro.com cc: chemistry@www.ccl.net Subject: Re: CCL:What is really a hydrogen bond? In-Reply-To: <9707251334.ZM21798@fskru5.hre.hydro.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have used the 'point charge' force fields to mimic hydrogen bonds. To get the pure molecular mechanics force fields to mimic the more accurate qm/mm force fields (e.g. MP2/6311g** oxgyen and TIP3P hydrogen) requires the use of n+1 point charges to describe the oxygen, where n= number of loan pairs. Single point models lack the directional nature in general - but can have it is specific cases. e.g. TIP3P is directional due to the interaction of the charges on the protons and that on the oygens. Carbonyls etc are not directional. Best wishes Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From sanjoy@sg17.chem.upenn.edu Fri Jul 25 12:13:27 1997 Received: from sg17.chem.upenn.edu for sanjoy@sg17.chem.upenn.edu by www.ccl.net (8.8.3/950822.1) id LAA03416; Fri, 25 Jul 1997 11:19:57 -0400 (EDT) Received: (from sanjoy@localhost) by sg17.chem.upenn.edu (950413.SGI.8.6.12/SAS 8.03) id LAA21313 for CHEMISTRY@www.ccl.net; Fri, 25 Jul 1997 11:19:57 -0400 Date: Fri, 25 Jul 1997 11:19:57 -0400 From: sanjoy@sg17.chem.upenn.edu (Sanjoy Bandyopadhyay) Posted-Date: Fri, 25 Jul 1997 11:19:57 -0400 Message-Id: <199707251519.LAA21313@sg17.chem.upenn.edu> To: CHEMISTRY@www.ccl.net Subject: Crystal structure for Al2O3 Hi Everyone, Can anyone help me in getting informations regarding the crystal structure of corundum (alpha-Al_2O_3). Any reference about this will be appreciated. Thanks in advance, Chris J. Mundy From jeff@bnpi.com Fri Jul 25 12:19:38 1997 Received: from mail.bnpi.com for jeff@bnpi.com by www.ccl.net (8.8.3/950822.1) id LAA03485; Fri, 25 Jul 1997 11:37:24 -0400 (EDT) Received: from beavis.bnpi.com ([198.213.32.3]) by mail.bnpi.com via smtpd (for www.ccl.net [192.148.249.5]) with SMTP; 25 Jul 1997 15:39:06 UT Received: from b27.bnpi.com (jeff [198.213.32.6]) by bnpi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id KAA07152 for <@beavis.bnpi.com:chemistry@www.ccl.net>; Fri, 25 Jul 1997 10:38:15 -0600 Received: (from jeff@localhost) by b27.bnpi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA18730 for chemistry@www.ccl.net; Fri, 25 Jul 1997 10:38:09 -0500 From: "Jeff D. Saxe" Message-Id: <9707251038.ZM18728@b27.bnpi.com> Date: Fri, 25 Jul 1997 10:38:09 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Connolly surfaces Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Does anyone know of a simple program which can read a pdb or xyz file and display Connolly surfaces? I'd prefer something which runs on an SGI, but a program for a PC would be okay. Jeff Saxe jeff@bnpi.com -- Jeff D. Saxe jeff@bnpi.com BioNumerik Pharmaceuticals, Inc. Suite 1250 8122 Datapoint Dr. San Antonio, TX 78229 210-614-1701 (phone) 210-615-8030 (fax) From alper@lisa.moldyn.com Fri Jul 25 12:25:51 1997 Received: from photon.com for alper@lisa.moldyn.com by www.ccl.net (8.8.3/950822.1) id LAA03389; Fri, 25 Jul 1997 11:17:37 -0400 (EDT) Received: from worf.moldyn.com ([172.16.2.22]) by gateway.photon.com with SMTP id <5951-1>; Fri, 25 Jul 1997 08:04:20 -0700 Received: from lisa.moldyn.com by worf.moldyn.com via ESMTP (950413.SGI.8.6.12/950213.SGI.AUTOCF) for <@worf.moldyn.com:CHEMISTRY@www.ccl.net> id LAA10518; Fri, 25 Jul 1997 11:17:37 -0400 Received: by lisa.moldyn.com (951211.SGI.8.6.12.PATCH1502/940406.SGI.AUTO) id LAA11535; Fri, 25 Jul 1997 11:17:36 -0400 From: alper@lisa.moldyn.com (Howard Alper) Message-Id: <199707251517.LAA11535@lisa.moldyn.com> Subject: H-bond potentials To: CHEMISTRY@www.ccl.net Date: Fri, 25 Jul 1997 08:17:33 -0700 Cc: alper@lisa.moldyn.com (Howard Alper) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, The CHARMM forcefield has quite a complicated hydrogen-bond potential, involving various distances and angles. I believe that in the more recent versions of CHARMM this h-bond term is not used because h-bonding is modeled by the combination of Coulombic and van der Waals terms (whiuch have been adjusted to account for h-bonding.) But if you are interested in the form of the potential, its probably in the CHARMM documentation or the original CHARMM paper in J. Comp. Chem. 4, 187 (1983). Howard -- Dr. Howard Alper Moldyn Inc. 955 Massachusetts Avenue Fifth Floor Cambridge, MA 02139-3180 617-354-3124 x19 email: alper@moldyn.com - helping molecules find happiness for over a 10th of a century. ATTENTION: May 1997. At present, Moldyn is experiencing problems in the receiving of email from certain addresses/sites. If your email to me bounces after you've tried reply, or direct email to alper@moldyn.com, try emailing to alper@photon.com . Thank you for your patience in this matter. From gmercier@mail.med.upenn.edu Fri Jul 25 13:13:31 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id MAA04054; Fri, 25 Jul 1997 12:57:57 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id MAA27170 for chemistry@www.ccl.net; Fri, 25 Jul 1997 12:57:58 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199707251657.MAA27170@mail.med.upenn.edu> Subject: Point Q's & Benzen Quadrupole To: chemistry@www.ccl.net Date: Fri, 25 Jul 1997 12:57:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit HI! In the Cornell et al. paper describing the latest AMBER force field a statement is made about ESP (particularly RESP) charges for Benzene reproducing the electric quadrupole accurately. The Qc=-Qh=-0.145 a.u. I have a publication that measures the dilute solution quadrupole. The value is listed as Quad(zz)=-2Quad(xx)= -28e-40 Cm^2 Using, Quad(zz) = Sum[i] Qi((Zi)^2 - (Ri)^2) where (Ri)^2 = (Xi)^2 + (Yi)^2 + (Zi)^2 I fail to reproduce the value. The Cornell paper does not give the reference to the Quad(zz) they used. Anybody can help in resolving this discrepancy. Is there another value published for Quad(zz) that is radically different? like a gas phase value? Thanks for any help! bye -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From dorina@ks.uiuc.edu Fri Jul 25 14:13:30 1997 Received: from london.ks.uiuc.edu for dorina@ks.uiuc.edu by www.ccl.net (8.8.3/950822.1) id NAA04414; Fri, 25 Jul 1997 13:42:20 -0400 (EDT) Received: from luxembourg.ks.uiuc.edu by london.ks.uiuc.edu with SMTP (1.37.109.20/16.2 [TBG Mods]) id AA155062541; Fri, 25 Jul 1997 12:42:21 -0500 Message-Id: <199707251742.AA155062541@london.ks.uiuc.edu> Received: by luxembourg.ks.uiuc.edu (NX5.67e/NX3.0X[TBG Mods]) id AA02561; Fri, 25 Jul 97 12:42:20 -0500 Content-Type: text/plain Mime-Version: 1.0 (NeXT Mail 3.3risc v118.3) X-Nextstep-Mailer: Mail 3.3 (Enhance 1.2) Received: by NeXT.Mailer (1.118.3) From: Dorina Kosztin Date: Fri, 25 Jul 97 12:42:20 -0500 To: chemistry@www.ccl.net Subject: parameters for hormones Reply-To: Dorina Kosztin Hi, can anybody tell me where can I find parameters (needed for molecular dynamics simulations) for the thyroid and retinoic acid hormones? Or if there are any experimental papers that may help in setting up the parameters? Thank you in advance. Dorina Theoretical Biophysics Group Beckman Institute UIUC dorina@ks.uiuc.edu From duanx@Picard.ml.wpafb.af.mil Fri Jul 25 15:13:40 1997 Received: from nsrhost.ml.wpafb.af.mil for duanx@Picard.ml.wpafb.af.mil by www.ccl.net (8.8.3/950822.1) id OAA04723; Fri, 25 Jul 1997 14:21:23 -0400 (EDT) Received: from Picard.ml.wpafb.af.mil by nsrhost.ml.wpafb.af.mil with SMTP (1.39.111.2/16.2) id AA268944728; Fri, 25 Jul 1997 14:18:48 -0400 Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA19491; Fri, 25 Jul 97 14:21:24 EDT Date: Fri, 25 Jul 1997 14:21:23 -0400 (EDT) From: Xiaofeng Duan To: chemistry@www.ccl.net Subject: Sum: Compiling Gamess on SGI o2 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII My original question is: > Does anyone has experience in compiling Gamess on SGI O2 (R10000) machine? > We tried to do so (Gamess version 31 Oct. 96) recently on the machine (IRIX > 6.3, Fortran 7.1), and it seemed like everything went smoothly, no > error messages during compiling and linking. However, the binary file was > not excutable. When we run it, we get a message like "Exec format error". We > tried to set ARCH='-r10000' and ARCH=' '; the result was the same. > It would be appreciated if someone can help in pointing out what the problem > could be? As Stradella and Reichert pointed out that IRIX 6.3 kernel doesn't support -64 binary. By changing -64 to n32 I successfully compiled Gamess and tested running all the example files. Thanks for the helps from you two and other people. **************************************** Xiaofeng Duan WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (937)255-9164 duanx@Picard.ml.wpafb.af.mil **************************************** From brian@bert.chem.wsu.edu Fri Jul 25 15:19:10 1997 Received: from cheetah.it.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.8.3/950822.1) id OAA04818; Fri, 25 Jul 1997 14:27:30 -0400 (EDT) Received: from bert.chem.wsu.edu (bert.chem.wsu.edu [134.121.43.22]) by cheetah.it.wsu.edu (8.8.5/8.8.5) with SMTP id LAA30742 for ; Fri, 25 Jul 1997 11:27:28 -0700 (PDT) Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA15152; Fri, 25 Jul 1997 11:27:14 -0700 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9707251827.AA15152@bert.chem.wsu.edu> Subject: CHM:Trajectory animation To: CHEMISTRY@www.ccl.net (Computational Chemistry List) Date: Fri, 25 Jul 1997 11:27:14 -0700 (PDT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit How are people out there animating CHARMM trajectory (.dcd) files? I know this is a FAQ, but in scanning the archives I saw only the use of VMD/NAMD (which I'm not knocking, I intend to try them). I could kludge together a script which takes the output of a number of programs in order to extract frames the CHARMM trajectory and then save them as say MPEGs, but I'd rather not reinvent the wheel if I don't have to. I know QUANTA animates trajectories nicely. Can you take a screen movie on SGI's like you can take a snapshot? Does anyone have experience doing this and could give me pointers. I will of course summarize if there's interest. -Brian -- ============================================================================= | .---------.| Brian W. Beck | E-mail Addresses: | |/\ | || Biochem/Biophysics | brian@bert.chem.wsu.edu | || \\ WSU || Washington St. Univ| brian_beck@wsu.edu | |\ - *|| 639 Fulmer | URL http://elmo.chem.wsu.edu/~brian | | | || Pullman, WA, USA | VOICE (509) 335-4083 | | \___________|| 99164-4660 | FAX (509) 335-9688 | ============================================================================= From smb@smb.chem.niu.edu Fri Jul 25 15:23:55 1997 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id PAA04942; Fri, 25 Jul 1997 15:01:20 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA05495 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Fri, 25 Jul 1997 14:01:20 -0500 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA06701; Fri, 25 Jul 97 13:51:21 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA05171; Fri, 25 Jul 97 14:00:13 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) id NAA14326; Fri, 25 Jul 1997 13:55:40 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <33D8F6AC.446B@smb.chem.niu.edu> Date: Fri, 25 Jul 1997 13:55:40 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: CHEMISTRY@www.ccl.net Cc: Steven Bachrach Subject: Electronic Computational Chemistry Conference (ECCC-4) Announcement Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit We wish to announce the upcoming Fourth Electronic Computational Chemistry Conference (ECCC-4). This annual conference covers any and all areas of computational chemistry, making use of the Internet as the medium for conducting all phases of the conference. This conference continues our efforts to explore the use of the internet as a means for exchanging chemical information and promoting collaborative efforts across the globe. This conference is sponsored by the Camille and Henry Dreyfus Foundation, through a grant in the Chemical Informatics Program. As was true for ECCC-2 and ECCC-3, ECCC-4 will be held exclusively through the World-Wide Web. The conference will take place November 1-30, 1997. We invite everyone to participate in this conference. As before, there will be no registration fees - the conference is open to all! Dates of Interest September 26, 1997 - Abstracts of Papers due October 6, 1997 - Registration Opens October 23, 1997 - Final Papers and Posters due November 1, 1997 - Conference Begins November 30, 1997 - Conference Ends For more information and instructions, see the conference homepage: http://hackberry.chem.niu.edu/ECCC4/ Thanks, Steven Bachrach On behalf of the ECCC-4 Scientific Organizing Committee -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From gmercier@mail.med.upenn.edu Fri Jul 25 17:13:29 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id QAA05671; Fri, 25 Jul 1997 16:52:59 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id QAA19004; Fri, 25 Jul 1997 16:50:09 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199707252050.QAA19004@mail.med.upenn.edu> Subject: Re: CCL:Point Q's & Benzen Quadrupole To: liang@wavefun.com Date: Fri, 25 Jul 1997 16:50:09 -0400 (EDT) Cc: chemistry@www.ccl.net In-Reply-To: <9707251244.ZM14731@bmw.wavefun.com> from "Liang Lou" at Jul 25, 97 12:44:47 pm X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! Thanks for the help. I forgot to write the factor of 3, but I did include it in my computation. The factor of (1/2) is tricky. Some include it in the definition of the Quadrupole, others don't. I'll check out Jackson, but I believe you are right. Thanks! ps. corrected formula: Quad(zz) = (1/2) Sum[i] (3*(Zi)^2 - (Ri)^2) -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From plin@chemvx.tamu.edu Fri Jul 25 19:13:27 1997 Received: from chemvx.chem.tamu.edu for plin@chemvx.tamu.edu by www.ccl.net (8.8.3/950822.1) id TAA06042; Fri, 25 Jul 1997 19:09:04 -0400 (EDT) Received: from warbird.chem.tamu.edu ([165.91.176.59]) by chemvx.chem.tamu.edu (Netscape Mail Server v2.02) with SMTP id AAA203 for ; Fri, 25 Jul 1997 18:08:57 -0500 Sender: plin@chemvx.tamu.edu (Lin Ping) Message-ID: <33D93210.167E@chemvx.tamu.edu> Date: Fri, 25 Jul 1997 18:09:04 -0500 From: Lin Ping Organization: Department of Chemistry X-Mailer: Mozilla 3.01Gold (X11; I; IRIX64 6.1 IP26) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: CCL:basis set of DFT calculation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am trying to run DFT calculation resently. Since the ordinary basis sets are optimized for ab initio calculation, I am wondering if there are basis sets spectially designed for DFT calculation, which will surely improve the result. Any hints or references would be greatly appreciated. Replies can send to me directly, I will summarize to the list. Thank you very much in advance. Ping LIN -- Department of Chemistry Phone No. : 409-862-9225 Texas A&M University E-mail : plin@chemvx.tamu.edu College Station TX 77843-3255 plin@warbird.chem.tamu.edu URL: http://http.tamu.edu/~p0l1112/ From bruno@antas.agraria.uniss.it Fri Jul 25 20:13:29 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id TAA06194; Fri, 25 Jul 1997 19:57:31 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA291475004; Sat, 26 Jul 1997 01:56:44 +0200 Date: Sat, 26 Jul 1997 01:57:25 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Jeff D. Saxe" Cc: chemistry@www.ccl.net Subject: Re: CCL:Connolly surfaces In-Reply-To: <9707251038.ZM18728@b27.bnpi.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 25 Jul 1997, Jeff D. Saxe wrote: > Does anyone know of a simple program which can read a pdb or xyz file and > display Connolly surfaces? I'd prefer something which runs on an SGI, but > a program for a PC would be okay. > > Jeff Saxe > jeff@bnpi.com > Dear Jeff, have you tried the MSP packaje from M. Connolly? or the M. Sanner MSMS & MSV? both run on SGI. You may find links to these and other surface computing package on our software list page at http://antas.agraria.uniss.it also, have a look to our Tutorials page where a review from Connolly plus some other tutorials on surface computing are linked. 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