From hdc@ctrhdc1.ct.ornl.gov Thu May 21 07:32:02 1998 Received: from ctrhdc1.ct.ornl.gov (ctrhdc1.ct.ornl.gov [128.219.18.173]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA00793 Thu, 21 May 1998 07:32:02 -0400 (EDT) Received: (from hdc@localhost) by ctrhdc1.ct.ornl.gov (8.8.5/8.8.5) id HAA13237 for CHEMISTRY@www.ccl.net; Thu, 21 May 1998 07:32:01 -0400 (EDT) From: "Hank D. Cochran" Message-Id: <9805210732.ZM13235@ctrhdc1.ct.ornl.gov> Date: Thu, 21 May 1998 07:32:01 -0400 In-Reply-To: "Donald E. Williams" "CCL:Electrostatic model for ordinary hydrogen bonds" (May 19, 2:43pm) References: <9805191443.ZM12041@xray5.chem.louisville.edu> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: CCL:Electrostatic model for ordinary hydrogen bonds Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dr. Williams: This subject has received considerable attention since 1991 when we published results of classical molecular dynamics simulations of water using the Simple Point Charge (SPC) P. T. Cummings, H. D. Cochran, J. M. Simonson, R. E. Mesmer, S. Karaborni, "Simulation of Supercritical Water and of Supercritical Aqueous Solutions," J. Chem. Phys., 94, 5606-5621 (1991). which tested the ability of the model to extrapolate from ambient conditions, for which it was developed, to supercritical conditions. Hydrogen bonding in these simulations was explicitly discussed in a subsequent paper H. D. Cochran, P. T. Cummings, and S. Karaborni, "Solvation in Supercritical Water," Fluid Phase Equilib., 71, 1 (1992). In 1993, a European group challenged the reliability of the electrostatic model based on their new neutron scattering experiments at supercritical conditions using isotope substitution P. Postorino, R. H. Tromp, M. A. Ricci, A. K. Soper, and G. W. Neilson, "The Interatomic Structure of Water at Supercritical Temperatures," Nature, 366, 668 (1993). This paper provoked some controversy, and in 1997, a revised interpretation of the experimental results was published by the original authors A. K. Soper, F. Bruni, and M. A. Ricci, "Site-site pair correlation functions of water from 25 to 400 degrees C: Revised analysis of new and old diffraction data," J. Chem. Phys., 106, 247 (1997) based on a different approach to inelasticity corrections of the data. The revised scattering results are in semi-quantitative agreement with our original simulations. The erroneous inelasticity corrections affected results >from prior scattering studies of ambient water and the electrostatic models based on them. Some early scattering experiments were vindicated by the new new analyses of old data. This interesting story, with results of simulations with some new electrostatic models, will appear shortly A. A. Chialvo, P. T. Cummings, J. M. Simonson, R. E. Mesmer, and H. D. Cochran, "The Interplay Between Molecular Simulation and Neutron Scattering in Developing New Insights into the Structure of Water ", Ind. & Eng. Chem. Res., accepted for publication (1998). Regards, Hank Cochran On May 19, 2:43pm, Donald E. Williams wrote: > Subject: CCL:Electrostatic model for ordinary hydrogen bonds > > There seems to be a widespread misunderstanding that an ordinary > hydrogen bond (say O-H...O) can be modeled with a purely electrostatic > potential by "dumping everything into electrostatic parameters". If anyone > knows of such a model, I would like to hear about it. > There is a parameterization called the "disappearing hydrogen" model of > the OHB. In this model, electrostatics are included, but also (and very > importantly) the repulsion of the hydrogen atom is set to zero, quite a drastic > change from a normal hydrogen atom. It is easily shown that the effect of > eliminating hydrogen repulsion is by far more important than the > electrostatics. > > >decompose an HB into its "electrostatic" and "covalent" contributions. An > >"ordinary" HB (OHB) has both electrostatic and covalent components, although > >it can be reasonably modelled by classical force fields by dumping everything > >into electrostatic parameters. An OHB can be neutral or charged. A charged > > -Donald Williams > > -- > Dr. Donald E. Williams email:dew01@xray5.chem.louisville.edu > Department of Chemistry > University of Louisville phone:502-852-5975 > Louisville, KY 40292 fax: 502-852-8149 > > > --- >-- End of excerpt from Donald E. Williams -- H. D. Cochran ------------------------------------------------------------------------ Chemical Technology Division tel 423/574-6821 Oak Ridge National Laboratory fax 423/241-4829 Bethel Valley Road email hdc@ornl.gov Oak Ridge, TN 37831-6224 (USA) http://www.ornl.gov/people/HDCochran ------------------------------------------------------------------------ "Beyond the mountain there are mountains." ------------------------------------------------------------------------ From arno@almaak.usc.edu Thu May 21 09:51:31 1998 Received: from almaak.usc.edu (almaak.usc.edu [128.125.7.166]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA01303 Thu, 21 May 1998 09:51:30 -0400 (EDT) Received: from localhost (arno@localhost) by almaak.usc.edu (8.8.8/8.8.8/usc) with SMTP id GAA10080; Thu, 21 May 1998 06:51:29 -0700 (PDT) Date: Thu, 21 May 1998 06:51:29 -0700 (PDT) From: Arno Papazyan To: "Donald E. Williams" cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Electrostatic model for ordinary hydrogen bonds In-Reply-To: <9805191443.ZM12041@xray5.chem.louisville.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Heh, the "the disappearing hydrogen" is a fine technical point. However, the electrostatic effect of the HB would be a nice, round zero without the electrostatic parameters. **That** is the important effect of the HB. The disappearing hydrogen can be more fairly described as part of the force-field model, and is indeed a good way of taking the covalent part of the HB into account. Just like SHAKE is a good way of acknowledging that bonds exist between atoms without actually doing its QM. Regards, Arno Papazyan On Tue, 19 May 1998, Donald E. Williams wrote: > > There seems to be a widespread misunderstanding that an ordinary > hydrogen bond (say O-H...O) can be modeled with a purely electrostatic > potential by "dumping everything into electrostatic parameters". If anyone > knows of such a model, I would like to hear about it. > There is a parameterization called the "disappearing hydrogen" model of > the OHB. In this model, electrostatics are included, but also (and very > importantly) the repulsion of the hydrogen atom is set to zero, quite a drastic > change from a normal hydrogen atom. It is easily shown that the effect of > eliminating hydrogen repulsion is by far more important than the > electrostatics. > > >decompose an HB into its "electrostatic" and "covalent" contributions. An > >"ordinary" HB (OHB) has both electrostatic and covalent components, although > >it can be reasonably modelled by classical force fields by dumping everything > >into electrostatic parameters. An OHB can be neutral or charged. A charged > > -Donald Williams > > -- > Dr. Donald E. Williams email:dew01@xray5.chem.louisville.edu > Department of Chemistry > University of Louisville phone:502-852-5975 > Louisville, KY 40292 fax: 502-852-8149 > > > --- > Administrivia: This message is automatically appended by the mail exploder: > 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 darrena@chem.leeds.ac.uk Thu May 21 10:38:28 1998 Received: from chemistry.leeds.ac.uk (chmsun1.leeds.ac.uk [129.11.12.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA01806 Thu, 21 May 1998 10:38:26 -0400 (EDT) Received: from [129.11.12.138] (chmmac37.leeds.ac.uk [129.11.12.138]) by chemistry.leeds.ac.uk (8.8.8/8.8.8) with ESMTP id PAA11941 for ; Thu, 21 May 1998 15:38:21 +0100 (BST) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: Date: Thu, 21 May 1998 15:28:50 +0100 To: chemistry@www.ccl.net From: Darren Andrews Subject: GAMESS frequency calc Dear all, I am trying to calculate the vibrational frequencies (RUNTYP=HESSIAN) of a large hetero dimer (368 basis functions) with C1 symmetry using GAMESS US. I calculate the SCF using the direct keyword, yet it writes out the MO integrals, gets stuck at the 2Gb limit (strictly there are 25.6Gb's of integrals!!) and falls over (unexpected EOF after the Direct integral transformation). Does anybody know what the problem is (i.e. why it writes the integrals out when I ask for a direct SCF) and more importantly a solution. Will Gaussian handle things better? Cheers, Darren Andrews. PostGraduate Student, School of Chemistry, University of Leeds, Leeds. LS2 9JT. England. Darrena@chem.leeds.ac.uk Tel: 0113 233 6594. Fax: 0113 233 6565. From FRANCOIS.HUTSCHKA@total.com Wed May 20 03:49:32 1998 Received: from yxora.total.com (yxora.total.com [146.249.254.77]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA22623 for ; Wed, 20 May 1998 03:49:30 -0400 (EDT) From: FRANCOIS.HUTSCHKA@total.com Received: by yxora.total.com; id HAA21435; Wed, 20 May 1998 07:48:58 GMT Received: from av.total.com(146.249.253.65) by yxora.total.com via smap (3.2) id xma020084; Wed, 20 May 98 09:47:03 +0200 Received: from TRD_ISO1.total.com by av.total.com (SMI-8.6/SMI-SVR4) id JAA23749; Wed, 20 May 1998 09:47:02 +0200 Received: (from x400@localhost) by TRD_ISO1.total.com (8.6.8/8.6.6) id JAA14425; Wed, 20 May 1998 09:45:06 +0200 X400-Received: by mta FEDERATEUR in /PRMD=TOTAL/ADMD=ATLAS/C=FR; Relayed; 20 May 1998 09:44:44 +0200 X400-Received: by mta RAF NORMANDIE in /PRMD=TOTAL/ADMD=ATLAS/C=FR; Relayed; 20 May 1998 09:46:49 +0200 Date: 20 May 1998 09:41:52 +0200 Delivery-Date: 20 May 1998 09:45:05 +0200 Message-Type: Multiple Part X400-Originator: FRANCOIS.HUTSCHKA@total.com X400-MTS-Identifier: [/PRMD=TOTAL/ADMD=ATLAS/C=FR;PC-980520074152-6519] X400-Recipients: non-disclosure Original-Encoded-Information-Types: IA5-Text X400-Content-Type: P2-1988 Message-ID: Importance: normal Subject: Drawing software for PC Autoforwarded: FALSE To: chemistry@www.ccl.net (Non Receipt Notification Requested) CC: FRANCOIS.HUTSCHKA@total.com (Non Receipt Notification Requested), SYLVAIN.COMITI@total.com (Non Receipt Notification Requested) Priority: normal Conversion: Allowed Conversion-With-Loss: Allowed Alternate-Recipient: Allowed Content-Identifier: Drawing software Dear members, I am currently looking for a software (freeware or shareware) that will run on a PC under windows95 and that will do the following: - drawing of molecular structures in 2D (eventually 3D). - possibility of incorporating the drawings in a word processor software (for exemple Microsoft Word). Thanks a lot for your help, a summary will be provided if necessary. Sylvain COMITI TOTAL RAFFINAGE DISTRIBUTION CERT BP 27 76700 HARFLEUR Tel:(33).2.35.55.12.51 Email: sylvain.comiti@total.com From mathub@hotmail.com Wed May 20 04:06:09 1998 Received: from relic3.ensolutions.net (root@user-38ld16j.dialup.mindspring.com [209.86.132.211]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA22666 for ; Wed, 20 May 1998 04:06:07 -0400 (EDT) From: mathub@hotmail.com Received: (from root@localhost) by relic3.ensolutions.net (8.8.7/8.8.7) id XAA08065 for chemistry@www.ccl.net; Mon, 18 May 1998 23:41:32 -0400 Date: Mon, 18 May 1998 23:41:32 -0400 Message-Id: <199805190341.XAA08065@relic3.ensolutions.net> Subject: WCNonline invites you to a free Biotech Conference and Symposium WCN invites you to log-on to a unique, first ever, Free multimedia Internet BIOTECHNOLOGY CONFERENCE & SYMPOSIUM. 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During The registration process for the Conference, attendees can download the necessary plug-ins to hear and see the slide presentations if they do not have them on their PC From jeff@metaphorics.com Wed May 20 04:25:47 1998 Received: from norway.it.earthlink.net (norway-c.it.earthlink.net [204.119.177.49]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA22733 for ; Wed, 20 May 1998 04:25:46 -0400 (EDT) Received: from [207.225.60.11] (1Cust40.max5.san-francisco.ca.ms.uu.net [153.35.235.168]) by norway.it.earthlink.net (8.8.7/8.8.5) with ESMTP id BAA10766 for ; Wed, 20 May 1998 01:25:45 -0700 (PDT) X-Sender: jmblaney@mail.earthlink.net Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 20 May 1998 01:25:51 -0700 To: COMP_CHEM_LIST From: Jeff Blaney Subject: DGEOM95 bug fix A minor bug prevents automatic connectivity generation when DGEOM95 is compiled with the latest SGI F77. The problem is just an uninitialized variable. Please insert the following statement as the first line of executable code in the main routine: IER = 0 The first few lines of the program should now read: PROGRAM DGEOM C====================================================================== C DGEOM95 C A general distance geometry program. C C COPYRIGHT 1990 DuPont Corporation C COPYRIGHT 1995 Chiron Corporation C All Rights Reserved. C This software is proprietary and confidential to C Chiron Corporation and is furnished under a C license agreement. This software may be used C and disclosed only in accordance with the terms C of such license. C C Authors: J.M. Blaney, G.M. Crippen, A. Dearing, C J. Scott Dixon, D.C. Spellmeyer 1984-1995. C---------------------------------------------------------------------- INCLUDE 'DGEOM.CMN' PARAMETER (MXCOM=70) REAL*8 EPS1,EPS2,RNDSCL REAL CPUTIME CHARACTER*80 COMMAND(MXCOM),MOLNM(MAXSEC),STRING,FILNAM,PDBFIL CHARACTER*80 NEWARG,OUTNAM CHARACTER*2 ATYPE INTEGER LCMD(MXCOM) LOGICAL WRITMOL(MAXSEC),RIGID(MAXSEC),FOUND, CONST, CONSTBIN LOGICAL OK, DUMP, EMB, PREFIX, SPLIT LOGICAL RNDCRD IER = 0 C---------------------------------------------------------------------- C Initialize timer C---------------------------------------------------------------------- CALL GETCPU( CPUTIME ) Thanks, Jeff ========================================================= Jeff Blaney Email: jeff@metaphorics.com Metaphorics FAX: 510-595-3323 130 Alta Ave. Tel: 510-652-3331 (direct) Piedmont, CA 94611 Tel: 714-367-9091 (corporate) From qsar98@compchem.dfh.dk Wed May 20 05:51:35 1998 Received: from pathfinder.dfh.dk (pathfinder.dfh.dk [130.225.176.5]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA23009 for ; Wed, 20 May 1998 05:51:30 -0400 (EDT) Received: from [130.225.177.59] (compmac2.dfh.dk [130.225.177.59]) by pathfinder.dfh.dk (8.8.8/8.8.5) with ESMTP id LAA18112 for ; Wed, 20 May 1998 11:51:37 +0200 (CEST) X-Sender: qsar98@compchem.dfh.dk (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 20 May 1998 11:51:21 +0200 To: chemistry@www.ccl.net From: Per-Ola Norrby Subject: QSAR-98 12th European Symposium on QSAR QSAR '98 Early registration deadline is fast approaching! The "12th European Symposium on Quantitative Structure-Activity Relationships", with subtitle "Molecular Modelling and Prediction of Bioactivity" will be held in Copenhagen, Denmark, August 23-28, 1998. Conference information can be found at: http://compchem.dfh.dk/qsar98/ The deadline for early registration is June 1 (NOTE! registration is not electronic, allow sufficient time for the registration to reach the conference bureau by regular mail). Information about registration can be found at: http://compchem.dfh.dk/qsar98/registration.html Sincerely, The Organising Committee /Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk/ From tamulis@mserv.itpa.lt Wed May 20 14:08:38 1998 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA25655; Wed, 20 May 1998 14:08:11 -0400 (EDT) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.8.8/8.8.8) with SMTP id UAA05803; Wed, 20 May 1998 20:02:48 +0200 (CEST) (envelope-from tamulis@mserv.itpa.lt) Date: Wed, 20 May 1998 20:02:48 +0200 (CEST) From: Arvydas Tamulis To: gwaltney@qtp.ufl.edu, cramer@maroon.tc.umn.edu, ck@ws2.theochem.uni-hannover.de, husuter@cscs.ch, frj@dou.dk, Matthew.Harbowy@tjlus.sprint.com, acp37@rs1.rrz.uni-koeln.de, CHEMISTRY@www.ccl.net, CHEMISTRY-REQUEST@www.ccl.net, MAILSERV@www.ccl.net Subject: Electronic spectra of molecules and supermolecules Message-ID: MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="0-263223700-886433891=:17617" Content-ID: This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. --0-263223700-886433891=:17617 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-ID: Dear Netters, At the present time I am investigating by ab initio quantum chemical computational methods several my designed unimolecular molecular computing devices which consist from electron donor and electron acceptor molecules: TTF (or Carbazole) \ \ Benzene---Fullerene C60 / / 1,4-phenylenediamine and TTF (or Carbazole) \ \ C60---EA2 / / ED2 Where ED2 is another one electron donor molecule - different from TTF or Carbazole and EA2 is a weak electon acceptor molecule (EA2) in comparison to C60 fullerene molecule. ED2 can be TTF analog molecule, Carbazole, Dibromcarbazole, 1,4-phenylenediamine, N,N,N',N'-tetramethyl-1,4-phenylenediamine, or something else electron donor molecule. EA2 can be Benzene, 1,2,4,5-tetracynao-benzene, etc. I am designing molecular devices from C60 by the opening double bond between two hexagonal rings. Experimentaly it was done by F. Wudl et al and described in "Chemistry and Physics of Fulleroids and Methanofullerenes" in the book "The Ghemistry and Physics of Fullerenes 10 (and 5) Years Later, ed. Wanda Andreoni, NATO ASI Series, Series E: Applied Sciences - vol.316, 1966 Kluwer Academic Publishers, p.p.257-265. My questin to you is maybe you can advise me how it is better to choose in Gaussian 94 the keyword options for the calculation of electronic spectra of above electron donor and acceptor molecules, diades consisting: ED-bridge-EA, and all the molecular devices. Do it is possible to reoptimise the geometry of molecular devices in the excited states? Thanking your in advance. Attached please find summary of our recent and current research in Word 7.0 for Windows 95 format. With best regards. 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AQAAAAAAACkgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAU aAEBAAAABg8ABQMUaAEBABYAAAAgAAAFAxRoAQEADDQAAAI4AgAAABgAAgAb AQAAAAAAACkgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAF AxRoAQEADxcAB5AAsAFAAtACwAaADcAPAAAAAAAAAA+dIQAAayMAACkkAAB/ JQAAHCYAAO0mAACaJwAAvigAAL8oAADxKQAA9wAAAAAAAPEAAAAAAADmAAAA AAAA5gAAAAAAAPcAAAAAAAD3AAAAAAAA9wAAAAAAAPcAAAAAAAD3AAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAA BQMUaAEBAA8IAAIAAIgcAAAAAAUAAAUDFGgBAQAAAAgAAAUDFGgBAQAPBQAB AAAACQ== --0-263223700-886433891=:17617-- From noertema@theochem.tu-muenchen.de Thu May 21 12:34:41 1998 Received: from theo1.theochem.tu-muenchen.de (theo2.theochem.tu-muenchen.de [129.187.191.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA03835 Thu, 21 May 1998 12:34:40 -0400 (EDT) Received: (from noertema@localhost) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id SAA22261; Thu, 21 May 1998 18:34:19 +0200 Date: Thu, 21 May 1998 18:34:19 +0200 Message-Id: <199805211634.SAA22261@theo1.theochem.tu-muenchen.de> From: Folke Noertemann To: chemistry@www.ccl.net Subject: Internal to Cartesians Dear CCL'lers, I need to find out a reference where the transformation from internal coordinates to cartesians is discussed in some detail. I know how the transformation works: x_new(k) = x_new(k-1) + (B_inv)**T(k-1)*(q_new-q_old) with B_inv = M * B**T * (B * M * B**T )**(-1) This is not my problem. What I am interested in are the porperties of the inverse B-Matrix with respect to the above transformation, as e.g. the translational invariance of the center of mass, if the mass-matrix is used as a metric M or the translational invariance of the geometric center if M is a unit matrix. Any hint is welcome! Thank you very much in advance, Folke Folke Noertemann Lehrstuhl f. Theoret. Chemie TU Muenchen noertema@theochem.tu-muenchen.de From xavi@edurne.iqs.url.es Thu May 21 13:49:14 1998 Received: from fletxa.iqs.url.es (fletxa.iqs.url.es [193.145.86.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA04929 Thu, 21 May 1998 13:49:11 -0400 (EDT) Received: from edurne.iqs.url.es by fletxa.iqs.url.es (AIX 4.1/UCB 5.64/4.03) id AA27472; Thu, 21 May 1998 19:49:30 +0200 Date: Wed, 19 Feb 1997 18:45:25 +0000 (GMT) From: Xavi Corral To: Computational Chemistry List Subject: Solaris OS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CClers. We're tryng to install the Solaris 2.5 OS in an old Sun SparcClassic. The work is done, but the computer can't resolve DNS from our DNS server. In Linux you can edit the file resolv.conf and change it, but we don't know if there's something similar in Solaris. Any suggestion? Thank you in advance. _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ Xavier Corral-Deupi _/ _/ Dept. of Org. Chemistry E-mail xavi@iqs.url.es _/ _/ Institut Quimic de Sarria. TEL: (34-3)-203.89.00 _/ _/ Universitat Ramon Llull. FAX: (34-3)-205.62.66 _/ _/ Via Augusta 390. _/ _/ 08017-Barcelona. CATALONIA. _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From greene@info.combichem.com Thu May 21 15:43:44 1998 Received: from info.combichem.com (leonardo.info.combichem.com [207.158.46.72]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA05964 Thu, 21 May 1998 15:43:43 -0400 (EDT) Received: from info.combichem.com by info.combichem.com via ESMTP (940816.SGI.8.6.9/940406.SGI) for id MAA02081; Thu, 21 May 1998 12:44:06 -0700 Message-ID: <35648395.28AD7C73@info.combichem.com> Date: Thu, 21 May 1998 12:42:13 -0700 From: Jonathan Greene X-Mailer: Mozilla 4.04 [en] (WinNT; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Visualization of molecules and arbitrary geometric objects Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit We (and probably others!) are interested in a visualization tool as described below: 1. 3D graphics of quality similar to RasMol with interactive rotation, zoom, pan, etc. 2. Import and display multiple small molecules in various styles (tube, wireframe, etc.). 3. Import and display multiple geometric objects, such as triangulated meshes, iso-surfaces of a field, spheres of arbitrary radius, lines. These should be arbitrary data specified by the user, not something computed from the molecule by the tool itself. 4. Interactive selection of objects to control their color and turn their visibility on or off. 5. Interactive measurements, e.g. select two atoms and report distance between them. 6. Runs on PC under Windows. 7. Could be a stand-alone program that gets its input via files, or better yet a toolkit with an API to which we could pass the data. If you know of anything like this, please e-mail me. I will summarize responses for the list. Some of the things we've considered: WebLab, Rasmol: don't import arbitrary geometry. Chime 2.0: doesn't support interactive measurements, limited ability to import geometry. Insight, Midas, C2-SDK: limited to UNIX. Catalyst: cannot maintain alignment of multiple molecules when imported, geometry limited to spheres in hypotheses. Jonathan Greene, CombiChem, Inc. jgreene@combichem.com