From gford@post.smu.edu Wed Sep 25 10:57:48 1996 Received: from post.cis.smu.edu for gford@post.smu.edu by www.ccl.net (8.7.5/950822.1) id KAA09541; Wed, 25 Sep 1996 10:37:17 -0400 (EDT) Received: by post.cis.smu.edu (/\==/\ Smail3.1.28.1 #28.3) id ; Wed, 25 Sep 96 09:37 CDT Message-Id: Date: Wed, 25 Sep 96 09:37 CDT From: "George P. Ford" Reply-To: "George P. Ford" To: CHEMISTRY@www.ccl.net Subject: Tripos 5.2 force field (Sybyl) Can anybody tell me what modeling packages include an implementation of the Tripos 5.2 force field, (Clark et al, J. Comp. Chem., 1989, 10, 982) as either part of a builder, or as a bona fide minimizer? I already know about, Sybyl, Alchemy, and Spartan. George P. Ford ============================================================================ George P. Ford | email: gford@smu.edu Department of Chemistry | telephone: (214)768-2479 Southern Methodist University | fax: (214)768-4089 Dallas, Texas 75275 | http://www.smu.edu/~gford/ ============================================================================ From hocquet@cas.lca.espci.fr Wed Sep 25 12:57:46 1996 Received: from cas.lca.espci.fr for hocquet@cas.lca.espci.fr by www.ccl.net (8.7.5/950822.1) id LAA00466; Wed, 25 Sep 1996 11:37:12 -0400 (EDT) Received: from pcchim29.ens-cachan.fr by cas.lca.espci.fr (AIX 3.2/UCB 5.64/4.03) id AA15534; Wed, 25 Sep 1996 17:29:37 +0200 Date: Wed, 25 Sep 1996 17:29:37 +0200 Message-Id: <9609251529.AA15534@cas.lca.espci.fr> X-Sender: hocquet@cas.espci.fr X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net From: hocquet@cas.lca.espci.fr (Alexandre Hocquet) Subject: what is what if ? dear cclers, i recently heard about a molecular graphics software called WHAT IF >from academic people in Heildeberg (or nearby...) could someone describe its capabilities and ways of obtaining it ? thanks in advance A. Hocquet espci chimie analytique 10, rue Vauquelin 75231 Paris c=E9dex 05 France From owner-chemistry@ccl.net Wed Sep 25 13:00:49 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id LAA00306; Wed, 25 Sep 1996 11:09:30 -0400 (EDT) Received: from portal.vpharm.com for markm@portal.vpharm.com by bedrock.ccl.net (8.7.6/950822.1) id LAA00467; Wed, 25 Sep 1996 11:09:28 -0400 (EDT) Received: by portal.vpharm.com (AIX 3.2/UCB 5.64/4.03) id AA15056; Wed, 25 Sep 1996 10:40:40 -0400 From: markm@portal.vpharm.com (Mark Murcko) Message-Id: <9609251440.AA15056@portal.vpharm.com> Subject: Benchmarks To: chemistry@ccl.net Date: Wed, 25 Sep 1996 10:40:39 -0500 (EDT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Dear CCL number-crunchers! We are considering the purchase of a new computer for large- scale simulations. Mostly AMBER, XPLOR, and GAUSSIAN. I am looking for benchmarks and other hard data comparing the following processors: the DEC alpha 440 MHz, the IBM 120 MHz, and the SGI R10K. Data showing the performance of these chips for typical chemistry applications would be greatly appreciated. Data for the previous-generation chips would be useful too (e.g. the IBM 67 MHz or 77 MHz, the DEC 350 MHz, etc.). Information about 4-way and 8-way parallel performance would also be great, if any exists. Experiences with the stability of hardware, O/S, and compilers also welcome. Thanks! / Mark Murcko Vertex Pharmaceuticals From hutschka@quantix.u-strasbg.fr Wed Sep 25 13:01:59 1996 Received: from quantix.u-strasbg.fr for hutschka@quantix.u-strasbg.fr by www.ccl.net (8.7.5/950822.1) id LAA00423; Wed, 25 Sep 1996 11:26:59 -0400 (EDT) From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA55255; Wed, 25 Sep 1996 17:27:52 +0200 Date: Wed, 25 Sep 1996 17:27:52 +0200 Message-Id: <9609251527.AA55255@quantix.u-strasbg.fr> To: chemistry@www.ccl.net Subject: Correlation effect on calc atomic Charges Cc: hutschka@quantix.u-strasbg.fr Hello, I'm calculating atomic charges with Gaussian using Mulliken population analysis and fitting to electrostatic potential methods. I've noted some important differences between Mull and ESP derived charges. More , for ESP derived charges the use of correlated densities (MP2 density in this case) gives important differences with the use of HF density. So I would like to know if someone could advise me some references (review article would be nice) about the comparison of this methods and about the effect of correlation on the caculated charges. Another question : Does it make sense to do a Mulliken population analysis with the MP2 density ?? Any comment or help is welcome. Results will be summarized for everybody. Thanks. ============================================================================= ¤ François HUTSCHKA Ph.D. Student in Quantum Chemistry ¤ ¤ ¤ ¤ Laboratoire de Chimie Quantique ¤ ¤ UPR 139 du CNRS ¤ ¤ 4, rue Blaise Pascal Phone: (33).88.41.60.32 ¤ ¤ 67000 STRASBOURG Fax: (33).88.61.20.85 ¤ ¤ FRANCE E-Mail: hutschka@quantix.u-strasbg.fr ¤ ============================================================================= From dimitris@3dp.com Wed Sep 25 13:57:49 1996 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.7.5/950822.1) id NAA01209; Wed, 25 Sep 1996 13:45:30 -0400 (EDT) Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA28367; Wed, 25 Sep 96 13:51:39 -0400 Received: by europa.3dp.com (950413.SGI.8.6.12) id NAA14183; Wed, 25 Sep 1996 13:49:21 -0400 From: "Dimitris Agrafiotis" Message-Id: <9609251349.ZM14181@europa.3dp.com> Date: Wed, 25 Sep 1996 13:49:20 -0400 In-Reply-To: hocquet@cas.lca.espci.fr (Alexandre Hocquet) "CCL:what is what if ?" (Sep 25, 5:29pm) References: <9609251529.AA15534@cas.lca.espci.fr> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: hocquet@cas.lca.espci.fr Subject: Re: CCL:what is what if ? Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii It's a rather extensive sequence analysis package from EMBL. For more info, have a look at: http://www.sander.embl-heidelberg.de/whatif/ Hope that helps. -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (610) 458-6045 665 Stockton Drive, Suite 104 | fax: (610) 458-8249 Exton, PA 19341 From raman@bioc01.uthscsa.edu Wed Sep 25 14:00:35 1996 Received: from elzip.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.7.5/950822.1) id NAA01007; Wed, 25 Sep 1996 13:16:32 -0400 (EDT) Received: from bioc01.uthscsa.edu by uthscsa.edu (PMDF V5.0-5 #13300) id <01I9W8XG4JAO0013N9@uthscsa.edu>; Wed, 25 Sep 1996 12:15:56 -0500 (CDT) Received: from bioc01.uthscsa.edu by uthscsa.edu (PMDF V5.0-5 #13300) id <01I9W8XCAAGC000WMK@uthscsa.edu>; Wed, 25 Sep 1996 12:15:51 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA23149; Wed, 25 Sep 1996 12:15:01 -0500 (CDT) Date: Wed, 25 Sep 1996 12:15:00 -0500 (CDT) From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Subject: Re: CCL:what is what if ? In-reply-to: <9609251529.AA15534@cas.lca.espci.fr> To: hocquet@cas.lca.espci.fr (Alexandre Hocquet) Cc: chemistry@www.ccl.net Message-id: <9609251715.AA23149@bioc01.uthscsa.edu> X-Mailer: ELM [version 2.4 PL3] Content-type: text Content-transfer-encoding: 7BIT Alexandre: > i recently heard about a molecular graphics software called WHAT IF > from academic people in Heildeberg (or nearby...) > could someone describe its capabilities and ways of obtaining it ? WHAT IF is a complete macrmolecular modelling program and can be obtained from Dr. Gerrit Vriend, EMBL, Heidelberg. You can contact him at : vriend@embl-heidelberg.de Cheers -raman ______________________________________________________________________ C.S.Raman Tel: (210) 614-0839 Dept. of Biochemistry Fax: (210) 567-2490 University of Texas email:raman@bioc01.uthscsa.edu Health Science Center 7703 Floyd Curl Drive San Antonio, TX, 78284-7760 U.S.A. ---------------------------------------------------------------------- The real problem in speech is not precise language. The problem is clear language. --Richard Feynman ______________________________________________________________________ From owner-chemistry@ccl.net Wed Sep 25 14:57:51 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id OAA01468; Wed, 25 Sep 1996 14:08:29 -0400 (EDT) Received: from Arizona.EDU for momot@iris5.chem.Arizona.EDU by bedrock.ccl.net (8.7.6/950822.1) id OAA04280; Wed, 25 Sep 1996 14:08:29 -0400 (EDT) Received: from iris5.chem.Arizona.EDU by Arizona.EDU (PMDF V5.0-5 #2381) id <01I9W6KQLHPC94E31L@Arizona.EDU> for CHEMISTRY@ccl.net; Wed, 25 Sep 1996 11:08:25 -0700 (MST) Received: by iris5.chem.Arizona.EDU (920330.SGI/911001.SGI) for @maggie.telcom.Arizona.EDU:CHEMISTRY@ccl.net id AA02708; Wed, 25 Sep 1996 11:27:48 -0700 Date: Wed, 25 Sep 1996 11:27:47 +42000 From: Konstantin Momot Subject: Spartan from remote terminal To: Computational Chemistry List Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Hello everybody, Has anyone started a Spartan job in the background from a remote non-graphics terminal? I tried, and here's the outcome: When I try /usr3/spartan4.0_405/sp_abinitio fe_nh3_6_tetrag & it complaints that env. var. SPAR_ACCESS is undefined. When I define the variable: setenv SPAR_ACCESS /usr3/spartan4.0_405 and start it again, the job starts, but is immediately suspended with the following message: SPARTAN AB INITIO PROGRAM: SGI/IRIX4 Release 4.0.1a (Job run on iris3) [1] + Stopped (tty input) /usr3/spartan4.0_405/sp_abinitio fe_nh3_6 Obviously, files _spartan, input, and propin are present in /fe_nh3_6 when I attempt to start the job. Does anyone know why would it wait for standard input and how to avoid it ? Thanks in advance for your suggestions; I will post the solution to the problem on the list. -- Konstantin Momot momot@iris5.chem.arizona.edu http://aruba.ccit.arizona.edu/~momot/research.html From hinsen@ibs.ibs.fr Wed Sep 25 15:00:24 1996 Received: from ibs.ibs.fr for hinsen@ibs.ibs.fr by www.ccl.net (8.7.5/950822.1) id OAA01560; Wed, 25 Sep 1996 14:19:17 -0400 (EDT) Received: from lmshp2.ibs.fr (lmshp2.ibs.fr [192.134.36.228]) by ibs.ibs.fr (8.6.12/8.6.12) with SMTP id UAA25396; Wed, 25 Sep 1996 20:21:08 +0200 Message-Id: <199609251821.UAA25396@ibs.ibs.fr> Received: by lmshp2.ibs.fr (1.37.109.4/16.2) id AA00245; Wed, 25 Sep 96 20:19:42 +0100 Date: Wed, 25 Sep 96 20:19:42 +0100 From: Konrad Hinsen To: hutschka@quantix.u-strasbg.fr Cc: chemistry@www.ccl.net In-Reply-To: <9609251527.AA55255@quantix.u-strasbg.fr> (hutschka@quantix.u-strasbg.fr) Subject: Re: CCL:G:Correlation effect on calc atomic Charges > I'm calculating atomic charges with Gaussian using Mulliken population > analysis and fitting to electrostatic potential methods. You didn't say *why* you are doing this, so I assume that the goal is obtaining partial charges for an empirical force field. > I've noted some important differences between Mull and ESP derived charges. > More , for ESP derived charges the use of correlated densities (MP2 density in this case) > gives important differences with the use of HF density. First of all, Mulliken charges are based on a somewhat arbitrary assignment of parts of electron densities to the individual atoms. They may give some indication of polarization etc., but as a source for partial charge information they are not very useful. ESP-derived charges depend on 1) the ab-initio reference potential (which includes basis-set dependence) 2) the choice of evaluation points for the potential 3) the method used for fitting the charges. Dependence 1) is obvious and if you find that your charges depend on the level of calculation (provided that you haven't done something stupid regarding 2) and 3)), then this is a feature of your system that you have to understand and draw conclusions from. The dependence on the evaluation points is equally obvious, but there is no single choice that everyone agrees on (and to some extent it depends on what you want to do with the fitted charges). Among the strategies that have been proposed are: 1) points on a grid around the molecule (not recommendable due to the dependence on arbitrary grid axes) 2) points on well-defined surfaces around the molecule 3) points chosen at random in a well-defined region around the molecule. Dependence 3) is more problematic, since it shouldn't be there in an ideal world. The proposed methods differ in numerical stability and in the exact quantity they are trying to minimize. Basically, everyone agrees that what we want is a least-squares fit. Such fits are in general known to be problematic, because the solution is often underdetermined, and this also occurs for charge fitting. It is therefore *not* a good idea to simply solve the normal equations for the least-squares, but unfortunately that is what most people are doing. A much safer alternative is singular-value decomposition, as described in most books on matrix computations, or even in the second edition of Numerical Recipes. Beyond the problem of numerical stability of the fit, one popular method (known as RESP) proposes to put a constraint on the absolute value of the charges, based on the observation that ESP often gives charges that seem to large. I don't know in how far this is a result of numerical instabilities (RESP does not use singular value decomposition) or of some real physical effect; this ought to be investigated. Literature: C.I. Bayly, P. Cieplak, W.D. Cornell and P.A. Kollman J. Phys. Chem. 97, 10269 (1993) (This paper describes RESP.) K. Hinsen and B. Roux J. Comp. Chem., in print (contact me for a preprint) (This paper describes a specific potential function for proton transfer simulations, but contains an extensive appendix that describes a charge-fitting strategy based on singular-value decomposition.) Both papers contain references to older methods. There is another paper that has appeared earlier this year in J. Comp. Chem. and which deals explicitly with an SVD-based fitting method, but I haven't seen it yet. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-76.88.99.28 Institut de Biologie Structurale | Fax: +33-76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Wed Sep 25 15:57:54 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id PAA02105; Wed, 25 Sep 1996 15:44:51 -0400 (EDT) Received: from Arizona.EDU for momot@iris5.chem.Arizona.EDU by bedrock.ccl.net (8.7.6/950822.1) id PAA06898; Wed, 25 Sep 1996 15:44:49 -0400 (EDT) Received: from iris5.chem.Arizona.EDU by Arizona.EDU (PMDF V5.0-5 #2381) id <01I9W9X2N92894E3F2@Arizona.EDU> for CHEMISTRY@ccl.net; Wed, 25 Sep 1996 12:44:39 -0700 (MST) Received: by iris5.chem.Arizona.EDU (920330.SGI/911001.SGI) for @maggie.telcom.Arizona.EDU:CHEMISTRY@ccl.net id AA02857; Wed, 25 Sep 1996 13:04:06 -0700 Date: Wed, 25 Sep 1996 13:04:05 +42000 From: Konstantin Momot Subject: Spartan: PURED keyword ? To: Computational Chemistry List Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Hi everybody, here's another question about Spartan. I am trying to use PURED keyword which is supposed to define d-functions as the five (real) spherical AOs rather than the six Cartesian functions. On Fe atom, the keyword works with the STO-3G basis set, but not with the 3-21G* set. Could I be doing something wrong ? And why does the keyword work differently with different basis sets ? Any ideas, solutions etc. will be appreciated. I will summarize and post the replies. -- Konstantin Momot momot@iris5.chem.arizona.edu http://aruba.ccit.arizona.edu/~momot/research.html From huang@nissan.wavefun.com Wed Sep 25 17:57:48 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.7.5/950822.1) id RAA02541; Wed, 25 Sep 1996 17:06:59 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA04601; Wed, 25 Sep 96 14:08:16 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma004525; Wed Sep 25 13:53:56 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:chemistry@www.ccl.net id AA17155; Wed, 25 Sep 96 13:51:53 -0700 From: "Wayne Huang" Message-Id: <9609251351.ZM17153@nissan.wavefun.com> Date: Wed, 25 Sep 1996 13:51:44 -0700 In-Reply-To: Alan.Shusterman@directory.Reed.EDU (Alan Shusterman) "CCL:Spartan from remote terminal" (Sep 25, 1:13pm) References: <1748569@isis.Reed.EDU> Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: momot@iris5.chem.Arizona.EDU Subject: Re: CCL:Spartan from remote terminal Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii > >Date: Wed, 25 Sep 1996 11:27:47 +42000 > >From: Konstantin Momot > >Subject: CCL:Spartan from remote terminal > >To: Computational Chemistry List > > Hello everybody, > > Has anyone started a Spartan job in the background from a remote > non-graphics terminal? ... Konstantin, Spartan jobs can be launched without Spartan GUI via non-graphical terminals such as ascii terminals or home computers with modem. Here is how it works: (1) remote login to unix workstation with Spartan on it; (2) Go to the directory where the molecule (e.g. test) locates; (3) type in 'spartan -x test &' which allows the pre-set job to run, you could certainly modify the input file with text editor for different setup options, or other text-only modification, (4) Check the progress of your job by 'ps -ef|grep spartan'. Hope this answer the question. --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From li@pink.incm.u-nancy.fr Wed Sep 25 18:04:54 1996 Received: from brown.incm.u-nancy.fr for li@pink.incm.u-nancy.fr by www.ccl.net (8.7.5/950822.1) id RAA02497; Wed, 25 Sep 1996 17:00:59 -0400 (EDT) Received: from pink.incm.u-nancy.fr by brown.incm.u-nancy.fr via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id XAA27696; Wed, 25 Sep 1996 23:02:12 +0100 Received: by pink.incm.u-nancy.fr (940816.SGI.8.6.9/930416.SGI.AUTO) id XAA04630; Wed, 25 Sep 1996 23:02:11 +0100 Date: Wed, 25 Sep 1996 23:01:58 +0100 (EDT) From: G-S LI To: hutschka@quantix.u-strasbg.fr cc: chemistry@www.ccl.net Subject: Re: CCL:G:Correlation effect on calc atomic Charges In-Reply-To: <9609251527.AA55255@quantix.u-strasbg.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Fran=E7ois, For a good review, see=20 S.M.Bachrach, "Population analysis and electron densities from quantum=20 mechanics", in Reviews in Computational Chemistry, Vol.V, eds.=20 K.B.Lipkowitz and D.B.Boyd, VCH publishers, Inc. New York, 1994, Chap.3.=20 p.171-227. You may also refer to a recent paper: S.Tsuzuki et al., " Comparison of atomic charge distributions obtained=20 >from different procedures: basis set and electron correlation effects",=20 J. Mol. Struc.(Theochem), 365(1996),81-88. By the way, your interest is on "single-bonded" systems or=20 "multiple-bonded" systems, and on isolated molecules or complex ? Electron correlation may have different effects on them. As for the=20 former point, I agree with Bachrach's opinion, i.e. the effect of electron correlation on atomic populations is quite small for single- bonded systems, while much more substantial for multiple-bonded systems.=20 For complex, situations are much more difficult and according to my=20 experience, no one procedure can be satisfactory in most of the cases.=20 (Hope this is not true !) Hope you will have some new findings. Guosheng LI Lab. de Chimie Theorique Univ. de Nancy-I li@pink.incm.u-nancy.fr >=20 > Hello, >=20 > I'm calculating atomic charges with Gaussian using Mulliken population > analysis and fitting to electrostatic potential methods. > I've noted some important differences between Mull and ESP derived charge= s. > More , for ESP derived charges the use of correlated densities (MP2 densi= ty in this case) > gives important differences with the use of HF density. > So I would like to know if someone could advise me some references (revie= w article would > be nice) about the comparison of this methods and about the effect of cor= relation > on the caculated charges. > Another question : Does it make sense to do a Mulliken population analysi= s with the MP2 > density ?? > Any comment or help is welcome. > Results will be summarized for everybody. > Thanks. >=20 > =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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D > =A4 Fran=E7ois HUTSCHKA Ph.D. Student in Quantum Chemist= ry =A4 > =A4 = =A4 > =A4 Laboratoire de Chimie Quantique = =A4 > =A4 UPR 139 du CNRS = =A4 > =A4 4, rue Blaise Pascal Phone: (33).88.41.60.32 = =A4 > =A4 67000 STRASBOURG Fax: (33).88.61.20.85 = =A4 > =A4 FRANCE E-Mail: hutschka@quantix.u-strasbg= .fr =A4 > =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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D