From peeter@chem.ut.ee Thu Nov 10 01:25:14 1994 Received: from Tera for peeter@chem.ut.ee by www.ccl.net (8.6.9/930601.1506) id BAA11126; Thu, 10 Nov 1994 01:13:27 -0500 Received: by Tera (Linux Smail3.1.28.1 #1) id m0r4sCP-00022AC; Tue, 8 Nov 94 17:11 EET Message-Id: From: peeter@chem.ut.ee (Peeter Burk) Subject: Gaussian benchmark request To: chemistry@ccl.net Date: Tue, 8 Nov 1994 17:11:03 +0200 (EET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 773 Dear all, We have now lucky possibility to buy new workstation for our group. We will use it primarily for running gaussian (and other QM programs like this). Can somebody point me to the places in the net, where one can obtain gaussian benchmark information for various computers? When such information is not available, can you please send to me the timings of some testjobs? Please send your answers directly to me and I will later summarize for net. Best regards, Peeter -- Peeter Burk, Ph.D. Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-7) 441-453 Tartu University Fax (372-7) 441-453 Estonia E-mail peeter@chem.ut.ee From mike@mycenae.cchem.berkeley.edu Thu Nov 10 02:25:19 1994 Received: from mycenae.cchem.berkeley.edu for mike@mycenae.cchem.berkeley.edu by www.ccl.net (8.6.9/930601.1506) id CAA11569; Thu, 10 Nov 1994 02:17:36 -0500 Received: by mycenae.cchem.berkeley.edu (4.1/SMI-4.1) id AA24841; Wed, 9 Nov 94 23:20:34 PST Date: Wed, 9 Nov 94 23:20:34 PST From: mike@mycenae.CChem.Berkeley.EDU (Mike L. Greenfield) Message-Id: <9411100720.AA24841@mycenae.cchem.berkeley.edu> To: chemistry@ccl.net, mike@ccl.net In-Reply-To: <9411092156.AA18558@hodgkin.mbi.ucla.edu> (arne@hodgkin.mbi.ucla.edu) Subject: Re: MD or MC Reply-To: mike@mycenae.CChem.Berkeley.EDU In terms of calculating equilibrium properties, another difference between MD and MC arises when simulating polymer systems subject to constraints. Imposing bond length (and bond angle) constraints changes the equilibrium sampling distribution in configuration space, since different techniques naturally use a different model of the polymer intramolecular interactions. If no Fixman potential is used in the MD force calculations, a typical MD simulation will sample a model polymer with "rigid" constraints. An MC simulation in which these constraints are imposed during each attempted move will sample a model polymer with "flexible constraints in the limit of infinite stiffness". Though these two models sound the same, they sample configuration space differently, and equilibrium results obtained by the two methods will differ. In a rigid model, the bond length (and angle) constraint enters directly into the equations of motion via the Lagrangian. In a flexible model, bond lengths (and angles) are constrained to their desired value by a harmonic potential. In the infinite stiffness limit, the coefficients of the harmonic potential approach infinity, and thus constrain the system. (exp -V/kT = exp -(l-l_0)^2/kT = delta function centered at l=l_0) The differences between these models arise from their different treatment of the kinetic energy. Go and Scheraga recommend using the flexible model in the limit of infinite stiffness. For discussions of "rigid" vs "infinitely stiff" polymer models, see the classic paper of Go and Scheraga: @Article{Go760, author = "Nobuhiro G\={o} and Harold A. Scheraga", title = "On the Use of Classical Statistical Mechanics in the Treatment of Polymer Chain Conformation", journal = "Macromolecules", year = 1976, volume = 9, pages = "535--542" } Other references include M. Fixman, Proc Nat Acad Sci USA 71:3050 (1974) (Fixman potential) M. Fixman, J Chem Phys 69:1527 (1978) (Fixman potential) E. Helfand, J Chem Phys 71:5000 (1979) P. Pechukas " " " 72:6320 (1980) (comment on Helfand's paper) M.R. Pear and J.H. Weiner J Chem Phys, 71:212(1979), 72:3939 (1980) To obtain consistent results with the two techniques, it is necessary to use a Fixman potential (see Fixman, Go & Scheraga above) s.t. molecular dynamics samples according to the flexible model. I do not know what effect this potential has on the dynamics aspects of MD. Mike Greenfield mike@mycenae.cchem.berkeley.edu From Keith.Refson@earth.ox.ac.uk Thu Nov 10 05:25:17 1994 Received: from earth.ox.ac.uk for Keith.Refson@earth.ox.ac.uk by www.ccl.net (8.6.9/930601.1506) id EAA12826; Thu, 10 Nov 1994 04:46:44 -0500 From: Keith Refson Received: from rahman.earth.ox.ac.uk by earth.ox.ac.uk; Thu, 10 Nov 94 09:45:29 GMT Date: Thu, 10 Nov 94 09:45:22 GMT Message-Id: <4981.9411100945@rahman.earth.ox.ac.uk> To: chemistry@ccl.net Subject: Re: CCL:X-Ray Crystallography display > software program called SHELLX The correct name is actually SHELXL. > The question now is, does anybody know of a simple molecular display > package that can read the *.res files, diplay them properly, rotate > them, measure distances, angles etc. My AVS module CRYSTAL does just that. (If you have AVS of course!). Available from the IAC (ftp or WWW to avs.ncsc.org) or directly from here (http://www.earth.ox.ac.uk/~keith/moldy.html, or ftp earth.ox.ac.uk). Keith Refson ------------------------------------------------------------------------------ | Email : keith@earth.ox.ac.uk | Dr Keith Refson, Dept of Earth Sciences| | TEL(FAX): +44 865 272026 (272072) | Parks Road, Oxford OX1 3PR, UK | ------------------------------------------------------------------------------ From chp1aa@surrey.ac.uk Thu Nov 10 05:50:29 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.9/930601.1506) id EAA12831; Thu, 10 Nov 1994 04:47:23 -0500 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP (PP); Thu, 10 Nov 1994 09:36:51 +0000 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA09734; Thu, 10 Nov 1994 09:36:33 GMT From: Mr Andrew D Allen Message-Id: <9411100936.AA09734@central.surrey.ac.uk> Subject: CCL: RE AMSOL & charges To: chemistry@ccl.net Date: Thu, 10 Nov 94 9:36:33 GMT Mailer: Elm [revision: 70.85] Hi everyone and thanks, My first conception of charge stabilisation by polar solvents was correct, but the outcome of the stabilisation was in error. It is in fact the case that polar solvents will induce a greater charge separation on charged groups, as a polar solvent can help to stabilise charges of greater magnitudes. Hence AMSOL is correct in predicting an increase in the magnitude of charges on my phosphates when going from gas phase to aqueous solution. Once again thanks to all who have replied, Andy -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp___________131.227.110.69 ############################################################################### From szeinfel@snfma1.if.usp.br Thu Nov 10 07:25:19 1994 Received: from snfma1.if.usp.br for szeinfel@snfma1.if.usp.br by www.ccl.net (8.6.9/930601.1506) id HAA14058; Thu, 10 Nov 1994 07:09:02 -0500 Received: (szeinfel@localhost) by snfma1.if.usp.br (8.6.8/8.6.4) id KAA10560; Thu, 10 Nov 1994 10:06:46 -0200 Date: Thu, 10 Nov 1994 10:06:43 -0200 (EDT) From: Rafael Iosef Najmanovich Szeinfeld {S To: Slawomir Blonski cc: chemistry@ccl.net Subject: Re: CCL:MD or MC In-Reply-To: <9411092020.AA07148@alumina.rutgers.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There's a serious difference between Monte Carlo (MC) and Molecular Dynamics (MD), in fact I consider them as two complementar methods. In a MC simulation you must neglect the first configurations usually 10 Monte Carlo Steps (one MCS may be defined as N configurations where N is number of degrees of freedom, you can think about it as a unit of time) so to ensure that your data comes from equilibrium configurations (independent of the initial condition). In a MD simulation you have to solve numerically the equations of movement for each atom using a time-consuming hamiltonian (because the potencial term accounts for all the other atoms), so the total simulation time may be to short to arrive equilibrium. Concluding, if you want to study equilibrium properties then you must choose MC while if you want to study non equilibrium properties (strongly dependent on your initial conditions) then you must choose MD. Sincerly yours, Rafael. *---------------------------------------------------------------------------* *Rafael Iosef Najmanovich Szeinfeld |SMAIL: Depto. de Bioquimica - B10 INF* *Dept. Biochemistry -Chemistry Inst. | Universidade de Sao Paulo * *Dept. Math. Physics -Physics Inst. | Av. Prof. Lineu Prestes 748 * *University of Sao Paulo | CEP 05508-900 * *E-MAIL : szeinfel@snfma1.if.usp.br | Sao Paulo - SP - Brazil * *---------------------------------------------------------------------------* From theochem@ctc.com Thu Nov 10 11:25:32 1994 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.9/930601.1506) id KAA17448; Thu, 10 Nov 1994 10:27:46 -0500 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA27028; Thu, 10 Nov 1994 10:27:24 -0500 Received: by pauling.ctc.com (931110.SGI/930416.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA21085; Thu, 10 Nov 94 10:34:41 -0500 From: theochem@ctc.com (Douglas Smith) Message-Id: <9411101534.AA21085@pauling.ctc.com> Subject: NIH Prophet II system? To: chemistry@ccl.net (Computational Chemistry List) Date: Thu, 10 Nov 1994 10:34:40 -0500 (EST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 462 Is there anyone who uses the Prophet II system from NIH who can spare a few minutes to talk about it with me? Thanks in advance. Doug -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. "Tact is for weenies." From szeinfel@snfma1.if.usp.br Thu Nov 10 14:25:28 1994 Received: from snfma1.if.usp.br for szeinfel@snfma1.if.usp.br by www.ccl.net (8.6.9/930601.1506) id NAA20428; Thu, 10 Nov 1994 13:42:17 -0500 Received: (szeinfel@localhost) by snfma1.if.usp.br (8.6.8/8.6.4) id QAA19587; Thu, 10 Nov 1994 16:41:05 -0200 Date: Thu, 10 Nov 1994 16:41:05 -0200 (EDT) From: Rafael Iosef Najmanovich Szeinfeld {S To: "WSN:Water Science Network" cc: computational chemistry Subject: e-mail of Yung-Chih Kuo and Jyh-Ping Hsu. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry for this kind of message but I tried (unsuccessfully) to find the e-mail adresses of Yung-Chih Kuo and Jyh-Ping Hsu, the authors of : Exact solution to linearized Poisson- Boltzmann equation: Ion-penetrable membranes bearing nonuniformly distributed fixed charges. Which is going to appear in Journal of Chemical Physics Scheduled Issue 504: 15 Feb 1995. The whois search gave no results, what other way I could have tried ? Thank's in advance. Rafael. From janrad@tiger.chem.uw.edu.pl Thu Nov 10 15:25:25 1994 Received: from tiger.chem.uw.edu.pl for janrad@tiger.chem.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id OAA21535; Thu, 10 Nov 1994 14:51:07 -0500 Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA05776; Thu, 10 Nov 1994 20:50:53 +0100 Date: Thu, 10 Nov 1994 20:50:53 +0100 From: janrad@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9411101950.AA05776@tiger.chem.uw.edu.pl> To: chemistry@ccl.net Subject: National Cancer Institute Database's UNITY format Cc: janrad@tiger.chem.uw.edu.pl ----- Dear Netters, can anyone tell me whether National Cancer Institute Database is in any way accessible to general academic community world wide? And if so, what is the proper way of access? If not, however, I'd appreciate very much any info to it's contents in broadest outline. In particular, does it contain only 3D structures, or maybe also activity or carcinogenicity data. Another question - what is UNITY format and how to get lead on this. Thanks in advance, Jan P. Radomski From FS300627@Sol.YorkU.CA Thu Nov 10 15:28:25 1994 Received: from Sol.YorkU.CA for FS300627@Sol.YorkU.CA by www.ccl.net (8.6.9/930601.1506) id OAA21760; Thu, 10 Nov 1994 14:59:34 -0500 From: Received: from Sol.YorkU.CA by Sol.YorkU.CA (PMDF V4.3-7 #6007) id <01HJBGZMNIIO019G31@Sol.YorkU.CA>; Thu, 10 Nov 1994 14:59:00 EST Date: Thu, 10 Nov 1994 14:59:00 -0500 (EST) Subject: SHELX display (again) To: chemistry@ccl.net Message-id: <01HJBGZMPE1E019G31@Sol.YorkU.CA> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Greetings again, First of all, I would like to thank all the people who replied so quickly to my request about SHELX/XP. I found out quickly that questions have to be properly formulated and that omission of a single word could lead to many misunderstandings. The word that I forgot to include was 'PC'. My collegue wants to display his molecules (as well as rotate them, print them etc...) on his PC (through Windows3.1). I got many replies about PLUTON/PLATON but as far as I can see these are not for the PC. SHELX/XP can display molecules on the PC but as far as I know it is slow, cumbersome and Red/blue display(?). I hope I relay the question better now, but don't blame me for mistakes in the above. After all, I'm just a messenger boy :-) Any help would be appriciated TTYS Patrick ************************************************************************** ** Patrick van der Valk, M.Sc | It is a capital mistake to theorize * ** BioMimic | before one has data. Insensibly one * ** | begins to twist facts to suit theories * ** e-mail:FS300627@Sol.YorkU.Ca | instead of theories to suit facts. * ** Phone: (416) 736-5747 | * ** Fax: (416) 650-3558 | -Sherlock Holmes- * ************************************************************************** From sling@euclid.chem.washington.edu Thu Nov 10 17:25:27 1994 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.9/930601.1506) id QAA23403; Thu, 10 Nov 1994 16:38:31 -0500 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA24665; Thu, 10 Nov 1994 13:37:48 -0800 Date: Thu, 10 Nov 1994 13:37:48 -0800 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9411102137.AA24665@euclid.chem.washington.edu> To: szeinfel@snfma1.if.usp.br, water@gibbs.oit.unc.edu Subject: Re: CCL:e-mail of Yung-Chih Kuo and Jyh-Ping Hsu. Cc: , chemistry@snfma1.if.usp.br, computational@snfma1.if.usp.br I am replying to the net since I believe that this may be of general interest, I suggest that you try editor@jcp.uchicago.edu. From D.Winkler@chem.csiro.au Thu Nov 10 18:25:28 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.9/930601.1506) id RAA24049; Thu, 10 Nov 1994 17:28:02 -0500 Received: from chem.csiro.au (mac-40143.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA15783 (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 11 Nov 1994 09:21:34 +1100 Date: Fri, 11 Nov 94 09:25:09 EST From: "Dr. Dave Winkler" Subject: Re: CCL:National Cancer Institute Database's UNITY format To: janrad@tiger.chem.uw.edu.pl (Jan Radomski), chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net X-Mailer: LeeMail 2.0.4 Message-Id: >----- >Dear Netters, > >can anyone tell me whether National Cancer Institute Database is in any way >accessible to general academic community world wide? >And if so, what is the proper way of access? If not, however, >I'd appreciate very much any info to it's contents in broadest >outline. In particular, does it contain only 3D structures, or >maybe also activity or carcinogenicity data. > >Another question - what is UNITY format and how to get lead on this. I have the database, which was supplied by Tripos Associates with my Sybyl/Unity software. It contains ~120,000 structures with NCI code numbers. I would dearly love to be able to get at the biodata to go along with this but do not know whether NCI will release this. I find the database a very useful resource, nonetheless. Unity is a very nice molecular database which interacts with the Sybyl modelling package through its molecular spreadsheet. We use it to store molecular structures in 2D or 3D form to allow substructure and similarity searches. The structures are linked via a key to a large Oracle database which stores all of our biological screening data. In this way, Oracle can be searched to extract compounds with certain biological properties, or the biological properties of compounds with particular structural features can be retrieved. We find the database system potentially more useful than the MACCS database we used for many years. Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From aditya!raman@uunet.uu.net Thu Nov 10 18:28:57 1994 Received: from relay3.UU.NET for aditya!raman@uunet.uu.net by www.ccl.net (8.6.9/930601.1506) id RAA24069; Thu, 10 Nov 1994 17:28:52 -0500 Received: from uucp7.UU.NET by relay3.UU.NET with SMTP id QQxplx09648; Thu, 10 Nov 1994 17:28:49 -0500 Received: from aditya.UUCP by uucp7.UU.NET with UUCP/RMAIL ; Thu, 10 Nov 1994 17:28:58 -0500 Received: by aditya (931110.SGI/930416.SGI.AUTO) for uunet!ccl.net!CHEMISTRY id AA27119; Thu, 10 Nov 94 14:30:35 -0800 Date: Thu, 10 Nov 94 14:30:35 -0800 From: aditya!raman@uunet.uu.net (K. Ramnarayan) Message-Id: <9411102230.AA27119@aditya> To: uunet!ccl.net!CHEMISTRY@uunet.uu.net Subject: New 3D-QSAR Package: Galaxy! Program Galaxy (TM) The program Galaxy (TM) is a fully menu driven, state of the art 3D-QSAR program and has several features which are indispensable tools in the discovery process of novel molecules, even for cases where the three dimensional structure of the target is determined. The 3D-QSAR methodology, which was invented by Dr. Ghose, helps to design potent inhibitors by taking into account the three dimensional structural information and relevant physicochemical properties of the inhibitors. Dr. Ghose has several successes in designing potent inhibitors by using this method. In addition, the program has a large number of facilities to study structural and physicochemical properties of general organic molecules. The following descriptions summarize the capabilities of the program Galaxy (TM). 1. 2D and 3D molecule builder. 2. Physicochemical property estimation of organic molecules. 3. An elaborate Molecular Mechanics with various conformational analysis techniques. 4. 3D-Database containing 45,000 organic molecules. Users can make their own data base. 5. Statistical Fitting Tools. 6. Hanch type QSAR. 7. Pharmacophore Modeling. 8. State of the art 3D-QSAR method. It has both automated and manual superposition techniques. It can take into account the hydrophobic, dispersive and electrostatic interactions very reliably using its atom based properties. 9. Protein Cavity-Quantitative Structure Activity Relationships. 10. Molecular Orbital Interface. 11. Open interfacing for easy integration of other methods. Contact: AM Technologies Inc. AM Technologies Inc. 14785 Omicron Dr. 1355 St. Peters Rd. Texas Research Park Pottstown, PA 19464 San Antonio, TX 78218. Phone: (610) 327 0705. Phone: (210) 677 6000 Fax: (210) 677 6070. From shenkin@still3.chem.columbia.edu Thu Nov 10 18:31:40 1994 Received: from still3.chem.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id SAA24503; Thu, 10 Nov 1994 18:14:13 -0500 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA20849; Thu, 10 Nov 94 18:07:04 -0500 From: "Peter Shenkin" Message-Id: <9411101806.ZM20847@still3.chem.columbia.edu> Date: Thu, 10 Nov 1994 18:06:51 -0500 In-Reply-To: "CCL:Macromodel_Amber charges" (Nov 8, 9:58pm) References: <941108215811.68e1@IRBM.IT> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: Subject: Re: CCL:Macromodel_Amber charges Cc: mmod@still3.chem.columbia.edu, chemistry@ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Nov 8, 9:58pm, wrote: ... > AMBER force field in Macromodel 4.5 gives guanine (also C, T and U) a > net charge of -0.236. Does anyone have the same experience with other > molecules ? .... Mr. Wang, The charges you obtained were put into the forcefield directly from Kollman's 1984 paper. They are designed for use in the context of ribo- or deoxyribonucleic acids. When they are used in this context, the sugar has a net charge of +0.236, which balances the net charge of -0.236 on the base. Thus, these substructures must be used in the proper context in order for the charges to make sense. I have to say that I am not completely happy with this situation. I think that we should not really have charge substructures in our force-field file that correspond to neutral species, because this can lead to funny side-effects, such as you observe, when not used in the proper context. Perhaps we should really have, for example, guanine-ribose and guanine-deoxyribose in the force-field as substructures. These overall substructures would be neutral. Of course, in this situation, plain old guanine, with no sugar, would not be matched by a special substructure, and would not be given high-quality parameters unless someone went out and derived them from QM calculations. Certainly, as implied by my discussion above, the parameters given for guanine are appropriate to guanine only with ribose or deoxyribose attached, and not to isolated guanine. We will consider altering the force-field to remove things like guanine, and put them back in attached to the appropriate sugars. This will not give you good parameters if what you really want to model is isolated guanine, but good parameters for isolated guanine do not, I beleve, exist in standard AMBER. If they exist in the literature, or if someone does a credible job of deriving them, we'd be happy to add them to MacroModel's AMBER* forcefield. -P. -- *"Voters prefer the bandwagon to the burning deck" (V. Bonham Carter)* *Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* * New York, NY 10027; shenkin@columbia.edu; (212) 854-5143 * ** "Illegal immigrants make the best nannies" (Your Congressperson) ** From tudor@t10.Lanl.GOV Thu Nov 10 19:25:27 1994 Received: from transposon.lanl.gov for tudor@t10.Lanl.GOV by www.ccl.net (8.6.9/930601.1506) id TAA24954; Thu, 10 Nov 1994 19:05:55 -0500 Received: from temin.lanl.gov by transposon.lanl.gov (4.1/SMI-4.1) id AA16282; Thu, 10 Nov 94 17:05:54 MST Date: Thu, 10 Nov 94 17:05:54 MST From: tudor@t10.Lanl.GOV (Tudor Oprea) Message-Id: <9411110005.AA16282@transposon.lanl.gov> To: chemistry@ccl.net Subject: re: program GALAXY & QSAR On a funnier note (holiday approaching): I am not questioning names of programs - Dr Ghose can call his QSAR package as he desires. But more often than not, people not familiar with QSAR call it QUASAR. The connection between the QSAR program GALAXY and astronomy becomes dangerously close 8=) --Tudor **************************************************************************** * Tudor I. Oprea, MD PhD Tel: (505) 667 2682 * * Postdoctoral Research Associate Fax: (505) 665 3493 * * Theoretical Biology and Biophysics (T-10) Email: * * Los Alamos National Laboratory tudor@t10.lanl.gov * * Mail Stop K710, Los Alamos NM 87545 * ****************************************************************************