From s.hogg@ic.ac.uk Wed Aug 13 07:17:22 1997 Received: from romeo.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA05800; Wed, 13 Aug 1997 07:03:06 -0400 (EDT) Received: from helen.mt.ic.ac.uk [155.198.8.16] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 0wybCW-0005BH-00; Wed, 13 Aug 1997 12:02:53 +0100 Message-Id: <3.0.1.32.19970813115712.006f3434@155.198.100.1> X-Sender: seth@155.198.100.1 X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Date: Wed, 13 Aug 1997 11:57:12 +0100 To: CHEMISTRY@www.ccl.net From: Simon Hogg Subject: Holographic Representation of Molecules Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Does anyone have any information on producing holograms of molecular structures? The idea i have is to use such images for publication (or for posters, etc.), that would make 3-D visualisation of the structure much simpler. Any comments? -- Simon Hogg, Imperial College, London, UK Tel. +44 171 589 5111 ext. 56721 Fax. +44 171 584 3194 Email: s.hogg@ic.ac.uk Glass-List: glass-list@ic.ac.uk From h.rzepa@ic.ac.uk Wed Aug 13 09:17:23 1997 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id IAA06214; Wed, 13 Aug 1997 08:30:39 -0400 (EDT) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0wycZP-0005oA-00; Wed, 13 Aug 1997 13:30:35 +0100 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id NAA26870 for ; Wed, 13 Aug 1997 13:30:12 +0100 (BST) Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id NAA28082; Wed, 13 Aug 1997 13:30:10 +0100 X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 13 Aug 1997 13:27:57 +0100 To: CHEMISTRY@www.ccl.net From: "Rzepa, Henry" Subject: Java Virtual Machine Benchmark Times In implementing a simple little Java applet; http://www.ch.ic.ac.uk/java/applets/f2m2f/ we noticed remarkable variation in the benchmark times. In general Netscape 4 is the faster virtual machine, although MS Internet Explorer 4 using the MS JIT option is only slightly slower. Earlier Version 3 browsers can be a lot slower. To our surprise, we got the following typical selection using Netscape 4. This by the way is mostly for floating point operations. Can anyone add new machine types to this list? Java has been quite maligned by developers for being slow, and this list perhaps confirms that a Java version of Gaussian is probably not around the corner! Regular Bench "Heavy Duty" Bench Pentium Pro 200/NT 0.8s 8s Pentium 133/NT 3 Pentium 75/Win95 4 Mac 8200/120 8 SGI R10000 Power Ch 16 (??) We have not been able to get good times on any SGI machine. Anyone with Linux times? If anyone has any other benchmarks they could provide us with, I will summarise for the list. Any explanation for the almost total lack of correlation between processor performance for "regular Comp chem" codes, and Java codes is also welcome. SGI, if you folks are listening, would you like to comment? Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ From brain@amethyst.Chemie.Uni-Dortmund.de Wed Aug 13 09:28:40 1997 Received: from relay.Germany.EU.net for brain@amethyst.Chemie.Uni-Dortmund.de by www.ccl.net (8.8.3/950822.1) id JAA06379; Wed, 13 Aug 1997 09:01:51 -0400 (EDT) Received: from amethyst.Chemie.Uni-Dortmund.DE [129.217.221.2] by relay.Germany.EU.net with SMTP (5.61c:012/2.7.0.k-relay) id OAA21555; Wed, 13 Aug 1997 14:59:56 +0200 (MET DST) Received: by amethyst.Chemie.Uni-Dortmund.de (AIX 3.2/UCB 5.64/OCB-loki-1.0-31011995) id AA11928; Wed, 13 Aug 1997 15:02:18 +0100 From: brain@amethyst.Chemie.Uni-Dortmund.de (Christoph Schwittek) Message-Id: <9708131402.AA11928@amethyst.Chemie.Uni-Dortmund.de> Subject: ADF: AE-Fit-functions (answer) To: chemistry@www.ccl.net Date: Wed, 13 Aug 1997 15:02:17 +0100 (NFT) X-Mailer: ELM [version 2.4 PL2] Content-Type: text original question: >Has anybody developed fit-functions for the all-electron-basis >to be used in ADF? I ask this question because we would like to >do a geometry-optimization in an electric field by hand (coordinate >driving) In our opinion it is important to take into account the >inner shells too to explain a molecular electrostriction. >Are there other opinions? answer: > Two comments on your question. First, you can make the fit basis >yourself. Any combination of two basis functions contributes to the >density, and hence must be represented by the fit basis. For instance, >if your basis has two p-sets with coefficients alpha1 and alpha2, >then there is a d-type contribution in the density with coefficient >alpha1 + alpha2 that must be represented by the fit basis (in fact, >there are two more d-type contributions, with coefficients 2*alpha1 >and 2*alpha2). We had in Calgary an old utility program with ADF >that would calculate from a given basis set all the possible combinations >for the fit and their respective overlap, so that one can choose a reasonabl= e >fit basis from that. The program is called "alphas" -- maybe you can >obtain it or its successor from Amsterdam. I have occasionally >created basis sets with smaller cores, and consequently had to >make a new fit basis each time. > Second, as you know, ADF uses numerical integration throughout. >While this works well normally, I would be careful with all-electron >calculations of heavy atoms because the very steep density near >the nucleus might well strain the integration scheme over the limit, >at least this was my experience sometimes. Admittedly, I haven't >played with the detailed integration parameters here, and one can >probably do a lot by just increasing the integration accuracy around >the nuclei only. > >Hope this helps a little... > >Viele Gr=FC=DFe von Georg > >-- >=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= >=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= >=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 >Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 >M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov >Laboratory, Los Alamos, New Mexico, 87545, USA >Internet: http://www.t12.lanl.gov/~schrecke/ >=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= >=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= >=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > Thank you for your hints, Georg! --------------------------------------------------------------------- - Dipl.-Phys. Christoph Schwittek - - - - email: brain@citrin.chemie.uni-dortmund.de - - Organische Strukturchemie, Ak Bleckmann - - Universitaet Dortmund - - Otto-Hahn-Strasse 6, - - D-44227 Dortmund - --------------------------------------------------------------------- From HINDE@novell.chem.utk.edu Wed Aug 13 09:36:41 1997 Received: from atom.chem.utk.edu for HINDE@novell.chem.utk.edu by www.ccl.net (8.8.3/950822.1) id IAA06203; Wed, 13 Aug 1997 08:28:26 -0400 (EDT) Received: from novell.chem.utk.edu (NOVELL.CHEM.UTK.EDU [128.169.96.130]) by atom.chem.utk.edu (8.8.5/8.8.5) with ESMTP id IAA11495 for ; Wed, 13 Aug 1997 08:34:37 -0400 Received: from UTK_CHEM/SpoolDir by novell.chem.utk.edu (Mercury 1.32); 13 Aug 97 08:28:27 EST Received: from SpoolDir by UTK_CHEM (Mercury 1.32); 13 Aug 97 08:28:16 EST From: "Robert Hinde" Organization: Univ. of Tenn. Dept. of Chemistry To: chemistry@www.ccl.net Date: Wed, 13 Aug 1997 8:28:11 EST Subject: re-using 2-e integrals with Gaussian 94 (long) Reply-to: rhinde@utk.edu Priority: normal X-mailer: Pegasus Mail/Mac (v2.2.1) Message-ID: <1A582AA049A@novell.chem.utk.edu> Dear CCL colleagues: I have a question concerning the re-use of 2-electron integrals when performing counterpoise calculations using Gaussian 94. I would like to save the 2-electron integrals from a single point energy calculation on the "full dimer" and then re-use these integrals during the energy calculations on the individual mono- mers. Here is a csh script file that I thought would accomplish this for the He-Ne dimer. To conserve space, I'll omit the calculation for the Ne atom in the full basis set, as it would be analogous to the calculation for the He atom in the full basis set. In addition, I'll just deal with SCF energies here, but I should note that the problem I describe below occurs during MP calculations as well. ===== # full calculation # scf=conven and int=nosymm required to punch full 2-e file g94 < out.nogood.1 %chk=gt1 %int=gt1 # HF/6-311++G(d,p) scf=(conven,tight) int=nosymm He-Ne test 0 1 He -2.00 0.00 0.00 Ne 2.00 0.00 0.00 ! # He atom in dimer basis set, reading 2-e file from above # basis set and geometry are obtained from checkpoint file /bin/cp gt1.chk gt2.chk /bin/cp gt1.int gt2.int g94 < out.nogood.2 %chk=gt2 %int=gt2 %nosave # HF/chkbasis scf=(conven,tight) geom=allcheck int=reuse massage 2 Nuc 0.0 ! # clean up from first run /bin/rm gt1.chk gt1.int ===== This gives me the following results: He-Ne: E(RHF) = -131.386628606 He with ghost Ne: E(RHF) = -2.86025182076 I obtain a different "He with ghost Ne" energy if I do not re-use the 2-e integrals, as in the following script file: ===== # He atom in dimer basis set starting from scratch g94 < out.ok # HF/6-311++G(d,p) scf=tight massage He-Ne test 0 1 He -2.00 0.00 0.00 Ne 2.00 0.00 0.00 2 Nuc 0.0 ! ===== This gives the following, higher energy: He with ghost Ne: E(RHF) = -2.85998673481 I found that I can trick Gaussian into giving me this higher energy while re-using the 2-e integrals with the following script file, which uses the MASSAGE keyword to break the symmetry of the full dimer: ===== # full calculation using massage to destroy symmetry # scf=conven and int=nosymm required to punch full 2-e file g94 < out.trick.1 %chk=gt1 %int=gt1 # HF/6-311++G(d,p) scf=(conven,tight) int=nosymm massage He-Ne test 0 1 He -2.00 0.00 0.00 Ne 2.00 0.00 0.00 1 Nuc 2.0 ! # He atom in dimer basis set, reading 2-e file from above # basis set and geometry are obtained from checkpoint file /bin/cp gt1.chk gt2.chk /bin/cp gt1.int gt2.int g94 < out.trick.2 %chk=gt2 %int=gt2 %nosave # HF/chkbasis scf=(conven,tight) geom=allcheck int=reuse massage 2 Nuc 0.0 ! # clean up from first run /bin/rm gt1.chk gt1.int ===== Using this script, I get the following results: He-Ne: E(RHF) = -131.386628606 He with ghost Ne: E(RHF) = -2.85998673481 which match those obtained without re-using integrals. My question is this: Why does destroying the symmetry of the full dimer change the energy obtained for the helium monomer when the 2-e integrals are re-used? Furthermore, I notice that the "wrong" helium monomer energy is actually considerably lower than the "right" energy. For a comparison, the energy for an isolated helium atom (i.e. with no neon ghost) using the 6-311++G(d,p) basis set is E(RHF) = -2.85998392082. Any advice would be appreciated. Robert Hinde / Univ. of Tennessee, Dept. of Chemistry / rhinde@utk.edu From youngd2@mail.auburn.edu Wed Aug 13 11:17:25 1997 Received: from mallard.duc.auburn.edu for youngd2@mail.auburn.edu by www.ccl.net (8.8.3/950822.1) id KAA06899; Wed, 13 Aug 1997 10:28:17 -0400 (EDT) Received: from wood.mail.auburn.edu by mallard.duc.auburn.edu (SMI-8.6/SMI-SVR4) id JAA21277; Wed, 13 Aug 1997 09:27:44 -0500 Received: from localhost by wood.mail.auburn.edu (SMI-8.6/SMI-SVR4) id JAA24958; Wed, 13 Aug 1997 09:27:45 -0500 Date: Wed, 13 Aug 1997 09:27:45 -0500 (CDT) From: David Young X-Sender: youngd2@wood2 To: CHEMISTRY@www.ccl.net Subject: HF Limit Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I've searched a number of sources and not come up with anything, so I'm hoping someone can send me a reference or point me in the right direction. What I am looking for is a proof of the existence of the Hartree-Fock limit. Is it possible that this is an observed result for which no derivation has ever been done? Dave Young youngd2@mail.auburn.edu ------------------------------------------------------------------------ Live long and maintain marketable job skills. ------------------------------------------------------------------------ From korkin@qtp.ufl.edu Wed Aug 13 14:17:24 1997 Received: from qtp.ufl.edu for korkin@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id OAA08130; Wed, 13 Aug 1997 14:09:27 -0400 (EDT) Received: from white7 by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id OAA16556; Wed, 13 Aug 1997 14:08:57 -0400 Message-Id: <199708131808.OAA16556@qtp.ufl.edu> Date: Wed, 13 Aug 1997 14:09:07 -0400 (EDT) From: Anatoli Korkin Reply-To: Anatoli Korkin Subject: Summary - B3LYP for H-bonded systems To: chemistry@www.ccl.net Cc: zuilhof@Sg1.OC.WAU.NL, leonid@tiger.jsums.edu, korkin@qtp.ufl.edu MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: YE9Dg72ps+iSdNlb8F8W6w== X-Mailer: dtmail 1.2.0 CDE Version 1.2 SunOS 5.6 sun4c sparc >Does any one know references on comparative ab initio and DFT (preferably >B3LYP) studies of H-bonded systems and proton transfer? Any reviews on >this topic? Dear CCLers, CCLers, Thanks to everybody who responded on my question. I have received as much answers as requests for summary. It was also fun to hear from and about my old friends and to make new contacts. H-boding seems to be a nice topic for a chat, although I was surprized it is still so popular :-) We have decided to extend our introduction a bit to cite and to discuss some recent results. Have a good day, everybody! Anatoli P.S. Sorry, I have no time to clean up messages properly. Please, substract what you need yourself. I also keep the addresses to let H-bonding community to have some local talks among them :-) Summary: -------- Dear Anatoli, Dennis Salahub has worked on this extensively; several imporatant papers were published recently, also with repsect to developing new functionals for these purposes (BLap.. functionals). What systems are you interested in? Please summarize the responses, I'm curious. Hope all is well at your end. It's finally HOT here (for German standards). All the best, Peter -- //// ___|--00___________________________________________________________________ C ^ Dr. Peter R. Schreiner \ ~/ Institut fuer Organische Chemie <><> Georg-August Universitaet Goettingen Tammannstr. 2 Phone: +49-(0)551-393287 D-37077 Goettingen, Germany FAX: +49-(0)551-399475 http://www.gwdg.de/~ucoc/schreiner ___________________________________________________________________________ HI, ANATOLI - I can certainly give you one. J. E. Del Bene, W. B. Person, and K. Szczepaniak, J. Phys. Chem. 99, 10705 (1995). DFT/B3LYP can be quite erratic. What's up????? Janet hi Anatoli, I've been working for a while in H-bonded systems comparing dft (b3lyp is included) and ab-initio methods. Maybe this can help: "Cooperative effects in water trimers. The performance of density functional approaches" L. Gonzalez et al. J. Molec. Struct. (Theochem) 371 (1996) 1 "High level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple h-bonded systems" L. Gonzalez et al. J. Comput. Chem. 18 (1997) 1124. Best wishes, Leticia Gonzalez ********************************* * Leticia Gonzalez * * Dept. of Chemistry * * Dalhousie University * * Halifax, NS B3H 4J3 * * Canada * * * * Phone: 902-494 7021 * * e-mail: gonzalez@is.dal.ca * ********************************* Hi Anatoli, I assumed you already received a message from Leti Gonzales about her work done on water dimers (she sits next door in Boyd's lab). I also can add to that list a paper J.Chem.Soc., Faraday Trans., 1997, 93(2), 333. Best regards, Vladimir ********************************************************************** Vladimir V. Murashov Department of Chemistry tel : +1-902-494-6538 Dalhousie University fax : +1-902-494-1310 Halifax, NS E-mail: murashov@is2.dal.ca Canada B3H 4J3 ********************************************************************** I hope you find the following references useful. Sim et al. JACS 1992, 114, 4391 "Gaussian density functional calculations on h bonded systems" Kovacs et al J. Comp. Chem. 1996, 17(16), 1804 "Theoretical study of intramolecular hydrogen bonding ... " Gonzalez et al J. Comp. Chem. 1997, 18, 1124 " High level ab initio versus dft calculations on ... " Hobza et al J. Comp. Chem. 1995, 16(11), 1315 " density functional theory and molecular clusters" Kind Regards, Damian Moran email: damian.moran@mq.edu.au voice:(+61) 2 9850 8278 fax:(+61) 2 9850 8313 www:http://www.chem.mq.edu.au/~dmoran School of Chemistry,Macquarie University,NSW 2109 Australia H-bonded, i don't know, but you might find @ARTICLE{Jursic1996a, AUTHOR = {Branko S. Jursic}, JOURNAL = CPL, PAGES = {603-608}, TITLE = {Density functional theory study of radical hydrogen abstraction with hydrogen and hydroxyl radicals}, VOLUME = {256}, YEAR = {1996} } interesting anyway. --------------------------- Dear Anatoli, a comparison between HF, MP2, different DFT methods and experimental data for the water dimer and hydrogen bonded base pairs is given in: A. St-Amant, Density functional methods in biomolecular modeling, Reviews in Computational Chemistry 7, chapter 5, VCH 1996. We have carried out some calculations of hydrogen bonded nucleic acid base pairs at MP2/6-31G**//HF/6-31G** and B3LYP/6-31G** level. The B3LYP- intermolecular distances seem to be somewhat better than the HF- distances and the interaction energies from single point MP2 and B3LYP are in reasonable agreement. Michael Meyer -- ---------------------------------------------------------------------------- Michael Meyer Institut fuer Molekulare Biotechnologie (IMB) Biocomputing E-mail: mmeyer@imb-jena.de Beutenbergstrasse 11, Jena Tel.: +49-3641-65-6203 Postfach 100 813, D-07708 Jena, Germany Fax: +49-3641-65-6210 ---------------------------------------------------------------------------- Anatoli, in response to your question about proton transfer and DFT methods, we have been doing alot of calcs on the effectiveness of various DFT methods for the study of short, strong (or low-barrier) hyrogen bonds. One of these studies will come out this month in JACS, watch for it! If I had to summarize, I would say that in general the B3LYP functional gives geomtries and energies of reactions almost identical to MP2 in all cases. BLYP itself often gives hydrogen bond energies a little larger than either MP2 or B3LYP. For the hydrogen bifluoride system (coming out in Theochem shortly) the B3LYP, BLYP, MP2, MP3, MP4, QCISD,and CCSD results are almost identical. The SVWN and HF results are somewhat different than the other correlated methods. If you are interested in more specifics just contact me. Mike M. ************************************************************************** Michael A. McAllister Assistant Professor of Chemistry voice: 940-565-4584 University of North Texas fax: 940-565-4318 P.O. Box 305070 email: McAllister@unt.edu Denton, TX 76203 www: http://people.unt.edu/~mam0008 ************************************************************************** hese may be of some use: Proton affinity and DFT Phys Chem (jpc) 100 (1996) 11595 Deprotonation (E2 reactions) jpc 100 (1996) 16892 Gas-phase acidity jpc 100 (1996) 17465 C-H...O hydrogen bonds, MP2 cf. B-LYP Chem Phys Letters 266(1,2) (1997) 23 ---------- Your friend Igor Svishchev has just joined our Department. Best Wishes, E. Lewars ================= Dr. Korkin - Forgive me if I recommend a couple of my own publications: A. T. Pudzianowski, "A Systematic Appraisal of Density Functional Methodologies for Hydrogen Bonding in Binary Ionic Complexes," J. Phys. Chem. 100 (12), 4781-4789 (1996) and A. T. Pudzianowski, "Current computational approaches to the strong hydrogen bond," Recent Res. Devel. in Physical Chem., 1, 81-97 (1997). The first deals with the strong H-bond and has a lot to say about comparisons of B3-LYP and B-LYP with MP2, mostly with the 6-311++ G(d,p) basis set. The second is a review of the whole area of com- putational descriptions of the strong H-bond. The reference is a bit obscure, so if you're interested please let me know and I'll send you a reprint. Hoping this will be helpful, Andrew Pudzianowski *********************************************************************** Andrew T. Pudzianowski,Ph.D. Bristol-Myers Squibb PRI Box 4000 * "There are two ways to do things. Princeton NJ 08543-4000 * There's the scientific way, and (609) 252-4248 * there's the disgusting way." (609) 252-6030: fax * pudzianowski@bms.com * "Beakman's World", 1994 *********************************************************************** Perhaps J. M. L. Martin, V. Aviyente, and C. Lifshitz, ``The insertion of amines and alcohols into proton bound dimers. A density functional study'', Journal of Physical Chemistry A 101, 2597-2606 (1997) might interest you. JM --------------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/Rechovot 76100/ISRAEL FAX +972(8)9344142 Phone +972(8)9342533 E-mail comartin@wicc.weizmann.ac.il *** research group WWW home page http://theochem.weizmann.ac.il/ *** ---- kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo l'hitfached k'lal --- See for a very recent review : Carlo Adamo, Vincenzo Barone Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods in : Recent Advances in Density Functional Meythods, Part II, Ed.: Delano P. Chong, World Scientific, 1997, Chap. 5, pp. 115-164 ( Recent Advances in Computational Chemistry, Vol.1 ) -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer@CRT.hoechst.com Hi Anatoli, try 1. P. Hobza, J. Sponer, T. Reschel: "Density Functional Theory and Molecular Clusters", J. Comput. Chem. 16 (1995) 1315 2. M. Planas, C. Lee, J. Novoa: "Kinetic of the Proton Transfer in X-(H2O)4 Clusters (X=H2O, NH3, H2S, and HCl): Evidence for a Concerted Mechanism", J. Phys. Chem. 100 (1996) 16495 3. J. Del Bene, W. Person, K. Szczepaniak: "Properties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental Data", J. Phys. Chem. 99 (1995) 10705 4. Z. Latajka, Y. Boutellier, S. Scheiner: "Critical assessment of density functional methods for study of proton transfer processes. (FHF)-", Chem. Phys. Lett. 234 (1995) 159 5. Z. Latajka, S. Berski: "Density functional study of the H3N-Cl2 system - the importance of Hartree-Fock exchange in density function methods", J. Mol. Struct. (Theochem) 371 (1996) 11 6. J. Lundell, Z. Latajka: "Density Functional Study of Hydrogen-Bonded Systems: The Water-Carbon Monoxide Complex", J. Phys. Chem. A 101 (1997) in press. Sincerely yours, Bernd ----------------------------------------------------- Dr. Bernd Kallies Institut fuer Physikalische und Theoretische Chemie Universitaet Potsdam Am Neuen Palais 10 14469 Potsdam GERMANY e-mail: kallies@serv.chem.uni-potsdam.de WWW : http://www.chem.uni-potsdam.de/~kallies/kallies.htm Tel : [+49] (0)331 / 977-1313 Fax : [+49] (0)331 / 977-1315 ----------------------------------------------------- From qftramos@usc.es Wed Aug 13 15:17:27 1997 Received: from uscmail.usc.es for qftramos@usc.es by www.ccl.net (8.8.3/950822.1) id OAA08213; Wed, 13 Aug 1997 14:29:15 -0400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA03407; Wed, 13 Aug 1997 20:30:02 +0200 Date: Wed, 13 Aug 1997 20:30:02 +0200 (MET DST) From: Antonio Fernandez Ramos To: Lista computacional Subject: Euler angles Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: Anybody know a subroutine (in Fortran) be able to rotate a geometry as regard as another geometry as a funtion of Euler angles? Thank you very much, Antonio Fernandez E-mail:qftramos@usc.es From info@intersearch.net Wed Aug 13 16:17:27 1997 Received: from procon1.oberland.net for info@intersearch.net by www.ccl.net (8.8.3/950822.1) id PAA08568; Wed, 13 Aug 1997 15:30:08 -0400 (EDT) Received: from IP01PORT24.highway.telecom.at ([194.118.16.56]) by procon1.oberland.net (Netscape Mail Server v1.1) with SMTP id AAA79 for ; Wed, 13 Aug 1997 21:30:14 +0200 Received: by IP01PORT24.highway.telecom.at with Microsoft Mail id <01BCA827.794B4C20@IP01PORT24.highway.telecom.at>; Wed, 13 Aug 1997 20:28:35 +-200 Message-ID: <01BCA827.794B4C20@IP01PORT24.highway.telecom.at> From: info@intersearch.net (Intersearch Information ) To: "'chemistry@www.ccl.net'" Subject: Warum Werbungen im Internet versagen! Date: Wed, 13 Aug 1997 20:09:32 +-200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Sehr geehrte Damen und Herren! Anbei erhalten Sie Hinweise und Tips wie Sie Ihren Werbeerfolg im Internet verbessern koennen. Hierzu sollten Sie folgendes Wissen: 1) Warum die meisten Werbungen im Internet versagen! a) Das Internet ist eine hoechst persoenliche Sache! Ihre Werbung sollte daher das persoenliche Interesse Ihrer Besucher wecken und keinesfalls allgemein gerichtet sein. Sprechen Sie Ihre Zielkunden direkt und persoenlich an, so als ob Sie mit einer Person direkt in Kontakt sind. b) Ihre Seiten muessen VOR ALLEM gut getextet sein. Es sind --------- ------------------ weder AktivX, Yava noch langsam zu ladende Bilder welche zu Erfolg fuehren. Lassen Sie sich hier auch von Ihrem Provider nicht taeuschen. Die Vorfuehrungen gehen meist schnell.=20 Im Weltnetz siehts dann anders aus, wenn Ihre Nachricht ueber zahlreiche Router und Maschinen uebertragen werden muss. c) Werben Sie nicht auf Servern auf welchen hunderte oder gar tausende Mitbewerber werben. Besonders dann nicht, wenn auf=20 Ihren Seiten Links zu diesen vorhanden sind.=20 (Das gilt besonders fuer den Toursimus. Allein in Europa sind rd. 500.000 Tourismusanbieter im Netz). d) Suchmaschinen gelten als die Orientierungsmittel im Internet. Sie sollten bei moeglichst vielen Suchdiensten eingetragen sein. Es ist massgeblich bei Suchmaschinen an der richtigen Stelle=20 plaziert zu sein. Wenn Ihr Angebot nicht unter den ersten 100 ist, hat dieses nur geringe Chancen gefunden zu werden. 2) Argumente wie "80 Millionen Internetbenutzer", "Werbung weltweit, annaehernd zum Nulltarif", usw. zaehlen dabei nicht, oder sind=20 bedeutungslos. Ihr Angebot kann nur einen Bruchteil der Anwender erreichen. Das Nutzerverhalten ist immer gleich. Kaum ein Internetbenutzer ist bereit Muehsam nach ihm interessierenden Angeboten zu suchen. Die Menschen wollen die Information einfach und rasch.=20 Sie sollten dafuer sorgen, dass Ihr Angebot entsprechend einfach gefunden wird.=20 Pruefen Sie die verschiedenen Suchmaschinen! Sie werden feststellen, dass Ihr Angebot in den wenigsten Faellen unter den ersten 100, 50=20 oder gar 10 ist.=20 Bei der Pruefung sollten Sie auch nicht nach Ihrem Namen suchen, sondern zumindest nach dem Produkt oder der Dienstleistung welche Sie anbieten bzw. verkaufen moechten.=20 2) Noch ein Wort zu Werbeagenturen: Was glauben Sie warum viele (nicht alle) traditionelle Werbeagen- turen das Internet ablehnen? Ganze einfach, weils weniger Geld=20 kostet als herkoemmliche Werbung.=20 Viele Agenturen denken in Auflagen, Minuten oder Sekunden.=20 Die hier erreichbaren Mittlerprovisionen koennen sich sehen lassen. Das Internet wird von diesen meist als Pfennigfuchserei betrachtet. Die Argumente gegen das Internet scheinen auch noch richtig zu=20 sein, weil die wenigsten Firmen mit Internetwerbung Erfolg haben.=20 Jene die erheblichen Erfolg haben, haben darueber genau nachge- dacht und die richtigen Schritte eingeleitet. Es gibt genuegend Firmen welche Millionenumsaetze ueber das Internet erzielen. Das Internet ist ein sehr gutes Medium. Es geht nur darum diese=20 richtig und mit know how fuer sich zu nutzen. Weil das erforder- liche know how die wenigsten Webdesigner haben, scheinen die=20 Argumente gegen das Internet richtig zu sein. Weiteres und sehr wesentliches erfahren Sie unter: http://www.kso.co.uk/ Beachten Sie hier im besonderen die Seiten Marketing.=20 Hier erfahren Sie uebrigens auch wieviel ein Werbebanner kosten darf. Rechnen Sie mit 3% Ruecklauf, dann liegen Sie gut und haben Sicherheiten hinsichtlich moeglicher Verbesserungen. Hinsichtlich Webpromotion empfehlen wir Ihnen die folgende Seite zu besuchen: http://at.intersearch.net/prospekt.html Profis arbeiten mit Profis! Mit freundlichen Gruessen Intersearch Europe Gerhard Monz --------------------------------------------------- Vom Dekorations- ins Informationszeitalter! http://de.intersearch.net (Deutschland) http://at.intersearch.net (Oesterreich) =00 From info@intersearch.net Wed Aug 13 16:29:39 1997 Received: from procon1.oberland.net for info@intersearch.net by www.ccl.net (8.8.3/950822.1) id PAA08572; Wed, 13 Aug 1997 15:30:15 -0400 (EDT) Received: from IP01PORT24.highway.telecom.at ([194.118.16.56]) by procon1.oberland.net (Netscape Mail Server v1.1) with SMTP id AAA394 for ; Wed, 13 Aug 1997 21:30:21 +0200 Received: by IP01PORT24.highway.telecom.at with Microsoft Mail id <01BCA827.7CB29300@IP01PORT24.highway.telecom.at>; Wed, 13 Aug 1997 20:28:40 +-200 Message-ID: <01BCA827.7CB29300@IP01PORT24.highway.telecom.at> From: info@intersearch.net (Intersearch Information ) To: "'CHEMISTRY@www.ccl.net'" Subject: Warum Werbungen im Internet versagen! Date: Wed, 13 Aug 1997 20:09:33 +-200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Sehr geehrte Damen und Herren! Anbei erhalten Sie Hinweise und Tips wie Sie Ihren Werbeerfolg im Internet verbessern koennen. Hierzu sollten Sie folgendes Wissen: 1) Warum die meisten Werbungen im Internet versagen! a) Das Internet ist eine hoechst persoenliche Sache! Ihre Werbung sollte daher das persoenliche Interesse Ihrer Besucher wecken und keinesfalls allgemein gerichtet sein. Sprechen Sie Ihre Zielkunden direkt und persoenlich an, so als ob Sie mit einer Person direkt in Kontakt sind. b) Ihre Seiten muessen VOR ALLEM gut getextet sein. Es sind --------- ------------------ weder AktivX, Yava noch langsam zu ladende Bilder welche zu Erfolg fuehren. Lassen Sie sich hier auch von Ihrem Provider nicht taeuschen. Die Vorfuehrungen gehen meist schnell.=20 Im Weltnetz siehts dann anders aus, wenn Ihre Nachricht ueber zahlreiche Router und Maschinen uebertragen werden muss. c) Werben Sie nicht auf Servern auf welchen hunderte oder gar tausende Mitbewerber werben. Besonders dann nicht, wenn auf=20 Ihren Seiten Links zu diesen vorhanden sind.=20 (Das gilt besonders fuer den Toursimus. Allein in Europa sind rd. 500.000 Tourismusanbieter im Netz). d) Suchmaschinen gelten als die Orientierungsmittel im Internet. Sie sollten bei moeglichst vielen Suchdiensten eingetragen sein. Es ist massgeblich bei Suchmaschinen an der richtigen Stelle=20 plaziert zu sein. Wenn Ihr Angebot nicht unter den ersten 100 ist, hat dieses nur geringe Chancen gefunden zu werden. 2) Argumente wie "80 Millionen Internetbenutzer", "Werbung weltweit, annaehernd zum Nulltarif", usw. zaehlen dabei nicht, oder sind=20 bedeutungslos. Ihr Angebot kann nur einen Bruchteil der Anwender erreichen. Das Nutzerverhalten ist immer gleich. Kaum ein Internetbenutzer ist bereit Muehsam nach ihm interessierenden Angeboten zu suchen. Die Menschen wollen die Information einfach und rasch.=20 Sie sollten dafuer sorgen, dass Ihr Angebot entsprechend einfach gefunden wird.=20 Pruefen Sie die verschiedenen Suchmaschinen! Sie werden feststellen, dass Ihr Angebot in den wenigsten Faellen unter den ersten 100, 50=20 oder gar 10 ist.=20 Bei der Pruefung sollten Sie auch nicht nach Ihrem Namen suchen, sondern zumindest nach dem Produkt oder der Dienstleistung welche Sie anbieten bzw. verkaufen moechten.=20 2) Noch ein Wort zu Werbeagenturen: Was glauben Sie warum viele (nicht alle) traditionelle Werbeagen- turen das Internet ablehnen? Ganze einfach, weils weniger Geld=20 kostet als herkoemmliche Werbung.=20 Viele Agenturen denken in Auflagen, Minuten oder Sekunden.=20 Die hier erreichbaren Mittlerprovisionen koennen sich sehen lassen. Das Internet wird von diesen meist als Pfennigfuchserei betrachtet. Die Argumente gegen das Internet scheinen auch noch richtig zu=20 sein, weil die wenigsten Firmen mit Internetwerbung Erfolg haben.=20 Jene die erheblichen Erfolg haben, haben darueber genau nachge- dacht und die richtigen Schritte eingeleitet. Es gibt genuegend Firmen welche Millionenumsaetze ueber das Internet erzielen. Das Internet ist ein sehr gutes Medium. Es geht nur darum diese=20 richtig und mit know how fuer sich zu nutzen. Weil das erforder- liche know how die wenigsten Webdesigner haben, scheinen die=20 Argumente gegen das Internet richtig zu sein. Weiteres und sehr wesentliches erfahren Sie unter: http://www.kso.co.uk/ Beachten Sie hier im besonderen die Seiten Marketing.=20 Hier erfahren Sie uebrigens auch wieviel ein Werbebanner kosten darf. Rechnen Sie mit 3% Ruecklauf, dann liegen Sie gut und haben Sicherheiten hinsichtlich moeglicher Verbesserungen. Hinsichtlich Webpromotion empfehlen wir Ihnen die folgende Seite zu besuchen: http://at.intersearch.net/prospekt.html Profis arbeiten mit Profis! Mit freundlichen Gruessen Intersearch Europe Gerhard Monz --------------------------------------------------- Vom Dekorations- ins Informationszeitalter! http://de.intersearch.net (Deutschland) http://at.intersearch.net (Oesterreich) =00 From mn1@helix.nih.gov Wed Aug 13 16:37:14 1997 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.8.3/950822.1) id QAA08762; Wed, 13 Aug 1997 16:06:04 -0400 (EDT) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id QAA26352; Wed, 13 Aug 1997 16:05:52 -0400 (EDT) Date: Wed, 13 Aug 1997 16:05:52 -0400 (EDT) From: "M. Nicklaus" Message-Id: <199708132005.QAA26352@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: SMILES database Cc: mn1@helix.nih.gov, gwa@cu.nih.gov, brunob@helix.nih.gov, ZAHAREVITZ@dtpax2.ncifcrf.gov, rgab@proteus.co.uk Hi all, On Mon, 21 Jul 1997, Richard Bone wrote: > Following up on my enquiry about SMILES databases last week, here is a brief > summary of the responses. We have converted the (open part) of the NCI database to SMILES format. It will be made available to the public very shortly, probably at http://epnws1.ncifcrf.gov:2345/dis3d/3ddatabase/pubstruc.html. This SMILES database contains essentially all open structures of the NCI database up to about a year ago or so. The exact cutoff date is still being decided upon, but the database will contain on the order of 220,000 compounds. No structures were excluded a priori based on chemical grounds. This means, for example, that metal-containing compounds were left in the database, and it is up to the user to ascertain the usefulness of these and other SMILES strings. The program Corina v. 1.7 was used to generate 3D coordinates from the connection tables. Using a little Perl script, the conversion program Babel v. 1.6 was then used to generate the SMILES strings from the 3D coordinates, which Babel needs (see below). (See http://schiele.organik.uni-erlangen.de/corina/corina.html, http://mercury.aichem.arizona.edu/babel.html for the home pages of Corina and Babel, respectively.) This procedure clearly entails the risk Wolf-Dietrich Ihlenfeldt described in his posting on Wed, 16 Jul 1997: > BTW, beware if you want to repeat this with the popular > Babel conversion program (V1.6). First, the program will not be > able to read the original datafile because it contains neither > display coordinates nor 3D coordinates, only connectivity. Babel > will report a cryptic message 'No atoms found in this structure', > although the file is syntactically correct. You > must use the 3D-enhanced file. Second, from the first 1000 > records the CACTVS results and Babel results are > structurally different for 69 records (7%). As far as I have checked, > this is all because the MDL read routines of Babel do not > read the atomic charge field in the SD file. This is of > course deadly when reading back the SMILES string without charge > information, since the SMILES standard contains hydrogen > addition rules. So a nitro group which was coded with > a positively charged N and a negatively charged O will suddenly > contain an N-O-H group because the SMILES string N(=O)O without > charge information demands > the addition of a hydrogen atom to the single-bonded oxygen. > The N will also receive an extra hydrogen, or end up as a radical, > depending on your reader software. The problem with the nitro groups can be trivially fixed by string substitution, and we can do this in the NCI SMILES database. However, we'd first like to ask prospective users whether they would prefer the 'raw' Babel output, or whether they want us to apply this fix. Quite exactly 7% of the compounds in the NCI database contain a nitro group, so our fix should take care of the majority of the problems Wolf-Dietrich Ihlenfeldt alluded to. No other patches were applied, and together with the presence of metals and other 'weird' things in the database this means that the use of this database is at anyone's own risk. So, please caveat emptor! Of course, if people find specific problems, we'd like to know about them so that they can eventually be fixed (but no promises are made!) A few more technical data: The file with the SMILES database is about 15 MB large (uncompressed). Each record contains the NSC number and the CAS RN at the beginning; a simple colrm 1 23 will create a file with just the SMILES strings. The largest SMILES string in the database is just under 600 characters long. Marc C. Nicklaus & Bruno Bienfait ------------------------------------------------------------------------ Marc C. Nicklaus, Ph.D. National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 BETHESDA, MD 20892-4255 USA Fax: (301) 496-5839 http://www.nci.nih.gov/intra/lmch/MCNBIO.HTM Laboratory of Medicinal Chemistry, National Cancer Institute, & Lab. of Structural Biology, Div. of Computer Research and Technology ------------------------------------------------------------------------ From jianwang@cgl.ucsf.EDU Wed Aug 13 18:17:27 1997 Received: from socrates.ucsf.EDU for jianwang@cgl.ucsf.EDU by www.ccl.net (8.8.3/950822.1) id RAA09364; Wed, 13 Aug 1997 17:24:23 -0400 (EDT) Received: (from jianwang@localhost) by socrates.ucsf.EDU (8.8.6/GSC4.26) id OAA15604; Wed, 13 Aug 1997 14:24:24 -0700 (PDT) Date: Wed, 13 Aug 1997 14:24:24 -0700 (PDT) From: Jian Wang X-Sender: jianwang@socrates.ucsf.edu To: CHEMISTRY@www.ccl.net cc: Jian Wang Subject: Empirical solvation models Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL netters Could someone points to me some empirical methods to estimate free solvation energy of a molecule in aqueous solution? There are many solvation models to calculate free solvation energy such as QM SCRF methods, AMSOL, PB, GBSA, MD, MC and etc. What we would like to know is the performance of empirical methods, i.e., what are their standard errors over a large set of experimental data or over other theoretical results, where an empirical approach will break down. I will summarize the replies if there are enough interests. Thanks, Jian Wang, Ph.D Department of Pharmaceutical Chemistry Tel: (415)-476-2597 (O) Box 0446, Room S-1019 (415)-752-2256 (H) University of California Fax: (415)-476-0688 (O) San Francisco, CA94143-0446 U.S.A. Email: jianwang@cgl.ucsf.edu From jianwang@cgl.ucsf.EDU Wed Aug 13 18:33:48 1997 Received: from socrates.ucsf.EDU for jianwang@cgl.ucsf.EDU by www.ccl.net (8.8.3/950822.1) id RAA09339; Wed, 13 Aug 1997 17:20:00 -0400 (EDT) Received: (from jianwang@localhost) by socrates.ucsf.EDU (8.8.6/GSC4.26) id OAA14908; Wed, 13 Aug 1997 14:20:00 -0700 (PDT) Date: Wed, 13 Aug 1997 14:20:00 -0700 (PDT) From: Jian Wang X-Sender: jianwang@socrates.ucsf.edu To: CHEMISTRY@www.ccl.net cc: Jian Wang Subject: Empirical solvation model Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL netters Could someone points to me some empirical methods to estimate free solvation energy of a molecule in aqueous solution? There are many solvation models to calculate solvation free energy such as QM SCRF methods, AMSOL, PB, GBSA, MD, MC and etc. What we would like to know is the performance of empirical methods, i.e., what are their standard errors over a large set of experimental data or over other theoretical results, where an empirical approach will break down. I will summarize the replies if there are enough interests. Thanks, Jian Wang, Ph.D Department of Pharmaceutical Chemistry Tel: (415)-476-2597 (O) Box 0446, Room S-1019 (415)-752-2256 (H) University of California Fax: (415)-476-0688 (O) San Francisco, CA94143-0446 U.S.A. Email: jianwang@cgl.ucsf.edu From jeanluc.verschelde@rug.ac.be Tue Aug 12 06:17:07 1997 Received: from mserv.rug.ac.be for jeanluc.verschelde@rug.ac.be by www.ccl.net (8.8.3/950822.1) id GAA29941; Tue, 12 Aug 1997 06:05:35 -0400 (EDT) Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA20486 (5.67b/IDA-1.5 for ); Tue, 12 Aug 1997 12:05:26 +0200 Received: from phychem1 by allserv.rug.ac.be (SMI-8.6/SMI-SVR4) id MAA06271; Tue, 12 Aug 1997 12:05:24 +0200 Sender: jeanluc2@rug.ac.be Message-Id: <33F0533C.41C6@rug.ac.be> Date: Tue, 12 Aug 1997 12:12:44 +0000 From: Verschelde Jean-Luc X-Mailer: Mozilla 2.01S (X11; I; IRIX 6.2 IP22) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: cluster Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, I am looking for a program that clusters structures by calculating the RMS deviation and is able to read PDB files. Who can help me? Thanks, -- Verschelde Jean-Luc Flanders Interuniversity Institute for Biotechnology Department of Biochemistry Faculty of Medecine Universiteit Gent Ledeganckstraat 35 B-9000 Gent Belgium Tel.: 0032-9-2645306 Fax.:0032-9-2645337 E-mail: jeanluc.verschelde@rug.ac.be From baker@terminator.chem.uiowa.edu Wed Aug 13 18:43:04 1997 Received: from ns-mx.uiowa.edu for baker@terminator.chem.uiowa.edu by www.ccl.net (8.8.3/950822.1) id RAA09400; Wed, 13 Aug 1997 17:26:47 -0400 (EDT) Received: from terminator.chem.uiowa.edu (terminator.chem.uiowa.edu [128.255.69.76]) by ns-mx.uiowa.edu (8.8.5/8.8.5) with SMTP id QAA62264 for <@ns-mx.uiowa.edu:chemistry@www.ccl.net>; Wed, 13 Aug 1997 16:26:47 -0500 Received: by terminator.chem.uiowa.edu (940816.SGI.8.6.9/940406.SGI) id QAA10823; Wed, 13 Aug 1997 16:27:52 -0700 Date: Wed, 13 Aug 1997 16:27:51 -0700 (PDT) From: "Nathan A. Baker" To: CCL Subject: Hartree-Fock limit Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Isn't the proof of the Hartree-Fock limit simply the proof of the validity for a expansion of a function in terms of a complete set? Pinsky describes this in terms of Parseval's theorem in his book "Partial Differential Equations and Boundary-Value Problems with Applications, 2nd ed." on page 20. In other words, we postulate that some trial function, a linear combination of n basis functions, is the solution to the Schrodinger equation. If the n basis functions form a complete set (usually infinite), then some linear combination of these (as n goes to infinity) is the solution to the Schrodinger equation. The difference between the true solution and the linear combination is called the mean squared convergence, which goes to zero in the limit of a complete set. This probably could have been stated better, but I think I conveyed the general gist. ----------------------------------------------- Nathan Baker * baker@terminator.chem.uiowa.edu HELP! MY TYPEWRITER IS BROKEN! -- E. E. CUMMINGS ----------------------------------------------- From intsim.com!haun@news.cts.com Wed Aug 13 20:17:29 1997 Received: from mailhub.cts.com for intsim.com!haun@news.cts.com by www.ccl.net (8.8.3/950822.1) id TAA10293; Wed, 13 Aug 1997 19:31:15 -0400 (EDT) Received: from donews.cts.com(really [192.188.72.21]) by mailhub.cts.com via smail with smtp id for ; Wed, 13 Aug 97 14:33:17 -0700 (PDT) (Smail-3.1.92 1996-Mar-19 #3 built 1996-Apr-21) Received: from intsim.com by donews.cts.com with uucp (Smail3.1.29.1 #5) id m0wyl2b-00009BC; Wed, 13 Aug 97 14:33 PDT Received: from topi.intsim.com by zebra.intsim.com via SMTP (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA05580; Wed, 13 Aug 97 13:59:14 -0700 Message-Id: <2.2.32.19970813210414.006b085c@zebra.intsim.com> X-Sender: haun@zebra.intsim.com X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 13 Aug 1997 14:04:14 -0700 To: chemistry@www.ccl.net From: Dan Haun Subject: Downloading SCULPT from the UK and Europe Hi netters, I just wanted to expound on a post for SCULPT that I put out yesterday. If you are in Europe and are having trouble accessing our web site, please use the mirror in BioMedNet. To download a trial copy of SCULPT from the BioMedNet homepage, please do the following: On your web browser, enter http://www.biomednet.com. Select the "Join" button if you are not a member of BioMedNet. Please enter in your information including BioMedNet User Name and Password. Once you have completed the information, select the "Enter Bio Net" button. Next select the "Shopping Mall" Button. Then select the "Software" button. Select "SCULPT" which is located halfway down the list (in alphabetical order according to Interactive Simulations,Inc.). Now go ahead and download SCULPT! In addition to gaining further information on SCULPT, you can now retrieve invaluable information as a member of the biological / medical community. Sincerely yours, Dan Haun Daniel P. Haun Tel: (619) 658-9462 Interactive Simulations Inc. Toll Free: (888) 272-8578 5330 Carroll Canyon Rd. Email: haun@intsim.com San Diego, CA 92121 Fax: (619) 658-9463 Web site http://www.intsim.com