From chemistry-request@server.ccl.net Wed Feb 26 12:52:05 2003 Received: from ARLABBH01.ds.arl.army.mil ([192.12.65.18]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1QHq5a24235 for ; Wed, 26 Feb 2003 12:52:05 -0500 Received: from ARLABML01.ds.arl.army.mil ([128.63.57.73]) by ARLABBH01.ds.arl.army.mil with Microsoft SMTPSVC(5.0.2195.5329); Wed, 26 Feb 2003 12:53:45 -0500 x-mimeole: Produced By Microsoft Exchange V6.0.6249.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Disposition-Notification-To: "Zottola, Mark" Subject: Loops in Homology modeling Date: Wed, 26 Feb 2003 12:52:36 -0500 Message-ID: <3DEB727CED850444BC67A65ECB26796A2EDB5C@ARLABML01.ds.arl.army.mil> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Loops in Homology modeling Thread-Index: AcLdv6aY2luR0CrNSTajYvuVNNOahQ== From: "Zottola, Mark" To: X-OriginalArrivalTime: 26 Feb 2003 17:53:45.0655 (UTC) FILETIME=[01FC0C70:01C2DDC0] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h1QHq5a24236 I am trying to model some proteins. Unfortunately they have several cysteines which are undoubtedly linked as disulfide bridges. Are there any good tomes, web pages, etc. for handling how to model these bridges. The Wloop server seems intersting, but it seems to assume one already understands how to model these loops. Any pointers for this would be rgeatly appreciated! Best Regards, Mark ************************************************ Dr. Mark A. Zottola PET Director of Computational Chemistry and Materials Army Research Laboratory Aberdeen Proving Grounds PB #134 939-I Beards Hill Road Aberdeen, MD 21001 Voice: 410 278 7250 FAX: 410 297 9521 Email: mzottola@arl.army.mil From chemistry-request@server.ccl.net Wed Feb 26 15:17:59 2003 Received: from ns1.scripps.edu ([192.42.82.59]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1QKHwa27111 for ; Wed, 26 Feb 2003 15:17:58 -0500 Received: from antigen.scripps.edu (antigen.scripps.edu [137.131.200.100]) by ns1.scripps.edu (8.11.6/TSRI-4.1rx) with SMTP id h1QKHvV06774 for ; Wed, 26 Feb 2003 12:17:58 -0800 (PST) Received: from relay2.scripps.edu(137.131.200.30) by antigen.scripps.edu via csmap id 19799; Wed, 26 Feb 2003 12:10:12 -0800 (PST) Received: from gage.scripps.edu (gage.scripps.edu [137.131.252.115]) by relay2.scripps.edu (8.11.6/TSRI-4.2rAV) with ESMTP id h1QKHqC25491; Wed, 26 Feb 2003 12:17:52 -0800 (PST) Received: from gage (localhost [127.0.0.1]) by gage.scripps.edu (8.9.2/TSRI-3.0.1) with ESMTP id LAA24668; Wed, 26 Feb 2003 11:50:29 -0800 (PST) Message-Id: <200302261950.LAA24668@gage.scripps.edu> To: chemistry@ccl.net Cc: Vlad Cojocaru , bashford@scripps.edu Subject: Re: MEAD help In-Reply-To: Your message of "Thu, 16 Jan 2003 12:27:53 +0100." <3E269739.8000103@mpi-bpc.mpg.de> Date: Wed, 26 Feb 2003 11:50:28 -0800 From: Don Bashford >>>>> "Vlad" == Vlad Cojocaru writes: Vlad> Dear CCLers, I am trying to use MEAD for the first Vlad> time. Since the documentation is very scarce I would like to Vlad> ask somebody that has already calculated electrostatic Vlad> potentials on macromocules using "potential" from MEAD suite Vlad> to give me some hints. I am refering here to a simple basic Vlad> calculation. I tried to look at the examples in the Vlad> distribution but there is no examples for how to take a Vlad> structure from the pdb and calculate the potential and Vlad> visualizing it. All the examples deal with more advanced Vlad> stuff. I tried "potential -epsin 1.0 -CoarseFieldOut file Vlad> molname" on a pqr file created with ambpdb (AMBER) and a ogm Vlad> file that looks like below: Vlad> Vlad> ON_GEOM_CENT 41 1.0 Vlad> ON_GEOM_CENT 41 0.25 Vlad> I got some warnings and errors that look like this: Vlad> Vlad> WARNING: AtomChargeSet::get_cuberep: 162charges fall outside of the lattice, Vlad> WARNING: SAVanal_calc: vertex found with count = 2 Vlad> WARNING: SAVanal_calc: vertex found with count = 2 Vlad> WARNING: SAVanal_calc: vertex found with count = 1 Vlad> WARNING: AtomChargeSet::get_cuberep: 2410charges fall outside of the Vlad> WARINING from potential main program: Vlad> Could not open field point file, comp_test.fpt, for reading. Exiting without giving any potentials. First the easy ones. The warnings from SAVanal_calc are harmless, and have to do with numerical degeneracies in the calculation of the molecular surface. If you really want to delve into it, see You and Bashford (1995) JCC 16:743. The complaint from main about the lack of an .fpt file is a bug, but also essentially harmless. Given that you specified a course field file for output, the program should not really require you to supply an .fpt file too, and in fact it doesn't really, the course field file that you requested was generated. (At least, it is when I try it!) It's just the warning that's the bug, and it's on my TO DO list. The "charges fall outside of the lattice" is potentially more serious. Taking the coord file you sent me, I see that it's x-coordinates span about 54 Ang (spans in y and z are less). The coarse grid that you specified, 41 points at 1.0 Ang spacing can only span 40 Ang, so some atoms are bound to fall outside, and that's the source of the first of the two warnings you get. In principle, charges outside the box can be taken care of through the box boundary conditions, but this requires (in principle) solving already the Poisson eqn for those charges! In practice MEAD sets the coarsest-grid boundary conditions using a simple analytical assumption about the potential on that boundary due to all charges (inside or outside). but its validity depends on that boundary being entirely in the exterior (solvent) region and relatively far (say, 10 to 15 Ang) from any dielectric discontinuities. Bottom line: expand your coarse grid so it spans, say 80 Ang, either be increasing the number of points or the spacing between them. The second "charges fall outside of the lattice" warning is from the fine grid calculation. This is harmless if the coarse grid calculation is good, since the fine-grid boundary conditions are set up by interpolation from the coarse grid, and therefore include a reasonable Poisson solution for the influence of the out-of-fine-box charges on the within-fine-box potential. However, in your case, there are two problems: first the coarse-grid calculation is in doubt; second, because you take the coarse grid as your final program output, you're not getting any information from the fine grid calculations. The multiple grids of the .ogm file just represent nesting or "focusing" as Gilson et al have called it, the fine grid does not feed information back to the coarse grid as it would in a "multigrid" calculation. -Don From chemistry-request@server.ccl.net Thu Feb 27 12:12:04 2003 Received: from cloudburst.umist.ac.uk ([130.88.119.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1RHC4a07491 for ; Thu, 27 Feb 2003 12:12:04 -0500 Received: from iron.ch.umist.ac.uk ([130.88.153.26] helo=gradient) by cloudburst.umist.ac.uk with smtp (Exim 4.12) id 18oRZj-0003ZO-00 for chemistry@ccl.net; Thu, 27 Feb 2003 17:12:03 +0000 Reply-To: From: "p smith" To: Subject: infra-red stretching frequencies Date: Thu, 27 Feb 2003 17:10:37 -0800 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0000_01C2DE83.25C98100" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 X-Scanner: exiscan for exim4 (http://duncanthrax.net/exiscan/) *18oRZj-0003ZO-00*U5NF8AXcMbM* This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C2DE83.25C98100 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Hi, What is the cheapest method of producing reliable IR stretching frequencies computationally i.e. which represents the best compromise between cost and accuracy. I know these calculations can be performed semi-empirically but I am not sure how accurate the results are. Cheers, Paul p.smith@student.umist.ac.uk ------=_NextPart_000_0000_01C2DE83.25C98100 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi,

     What is the cheapest method of = producing reliable IR stretching frequencies computationally i.e. which represents = the best compromise between cost and accuracy. I know these calculations can = be performed semi-empirically but I am not sure how accurate the results = are.

Cheers,

            Paul

p.smith@student.umist.ac.uk

------=_NextPart_000_0000_01C2DE83.25C98100-- From chemistry-request@server.ccl.net Thu Feb 27 03:45:18 2003 Received: from jingxian.xmu.edu.cn ([210.34.0.19]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1R8jHa09680 for ; Thu, 27 Feb 2003 03:45:17 -0500 Received: from QC ([210.34.15.230]) (authenticated bits=0) by jingxian.xmu.edu.cn (8.12.2/8.12.2) with ESMTP id h1R8v0UD022226 for ; Thu, 27 Feb 2003 16:57:00 +0800 (CST) Message-ID: <002a01c2de3c$bd230c70$e60f22d2@QC> From: "zjcao" To: Subject: The CHARMm's Free Complementary Softwares Date: Thu, 27 Feb 2003 16:46:36 +0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0027_01C2DE7F.CB0ACA10" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0027_01C2DE7F.CB0ACA10 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: base64 RGVhciBDQ0wgVXNlcnMsDQoNCldvdWxkIHlvdSBsaWtlIHRvIHRlbGwgbWUgdGhlIENIQVJNbSdz IGZyZWUgY29tcGxlbWVudGFyeSBzb2Z0d2FyZXMsIGVzcGVjaWFsbHkgZm9yIGRlYWxpbmcgd2l0 aCB0aGUgcmFkaWFsIGRpc3RyaWJ1dGlvbiBmdW5jdGlvbnMgYW5kIHRyYWplY3RvcnkgZmlsZXM/ DQoNClJlZ2FyZHMsIA0KDQpaaGktSmkgQ2FvDQo= ------=_NextPart_000_0027_01C2DE7F.CB0ACA10 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9uYWwv L0VOIj4NCjxIVE1MPjxIRUFEPg0KPE1FVEEgaHR0cC1lcXVpdj1Db250ZW50LVR5cGUgY29udGVu dD0idGV4dC9odG1sOyBjaGFyc2V0PWdiMjMxMiI+DQo8TUVUQSBjb250ZW50PSJNU0hUTUwgNi4w MC4yNjAwLjAiIG5hbWU9R0VORVJBVE9SPg0KPFNUWUxFPjwvU1RZTEU+DQo8L0hFQUQ+DQo8Qk9E WSBiZ0NvbG9yPSNmZmZmZmY+DQo8RElWPjxGT05UIHNpemU9Mj5EZWFyIENDTCBVc2Vycyw8L0ZP TlQ+PC9ESVY+DQo8RElWPjxGT05UIHNpemU9Mj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQo8RElWPjxG T05UIHNpemU9Mj5Xb3VsZCB5b3UgbGlrZSB0byB0ZWxsIG1lIHRoZSBDSEFSTW0ncyBmcmVlIGNv bXBsZW1lbnRhcnkgDQpzb2Z0d2FyZXMsIGVzcGVjaWFsbHkgZm9yIGRlYWxpbmcgd2l0aCB0aGUg cmFkaWFsIGRpc3RyaWJ1dGlvbiBmdW5jdGlvbnMgYW5kIA0KdHJhamVjdG9yeSBmaWxlcz88L0ZP TlQ+PC9ESVY+DQo8RElWPjxGT05UIHNpemU9Mj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQo8RElWPjxG T05UIHNpemU9Mj5SZWdhcmRzLDwvRk9OVD4gPC9ESVY+DQo8RElWPjxGT05UIHNpemU9Mj48L0ZP TlQ+Jm5ic3A7PC9ESVY+DQo8RElWPjxGT05UIHNpemU9Mj5aaGktSmkgQ2FvPC9GT05UPjwvRElW PjwvQk9EWT48L0hUTUw+DQo= ------=_NextPart_000_0027_01C2DE7F.CB0ACA10-- From chemistry-request@server.ccl.net Thu Feb 27 08:33:58 2003 Received: from celebris04.cetem.gov.br ([200.20.105.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1RDXva31109 for ; Thu, 27 Feb 2003 08:33:58 -0500 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Thu, 27 Feb 2003 10:38:58 -0300 Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56AC5@correio.cetem.gov.br> From: Ian Hovell To: "'chemistry@ccl.net'" Subject: Solvation method Date: Thu, 27 Feb 2003 10:38:57 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h1RDXwa31112 I am planning on carrying out an AM1 analysis on the solvation of aromatic compounds in nitrobenzene. Which method would be best? 1. Using explicit solvent molecules in a cage around the solute in vacuo or period box 2. Or using an implicit solvent and minimising the molecule with AMBER before using AM1 The first method as I see it would take a lot longer to compute but I am not sure yet about how to go about the second method. Any help would be greatly welcome Thanks Ian Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Ciência e da Tecnologia- MCT Avenida Ipê, No 900 - Cidade Universitaria Ilha do Fundão Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 7344 ou 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell@cetem.gov.br From chemistry-request@server.ccl.net Thu Feb 27 14:22:46 2003 Received: from aguila.dti.udec.cl ([152.74.16.63]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h1RJMka11192 for ; Thu, 27 Feb 2003 14:22:46 -0500 Received: (qmail 2064 invoked from network); 27 Feb 2003 19:22:45 -0000 Received: from andes.dpi.udec.cl (HELO udec.cl) ([127.0.0.1]) (envelope-sender ) by 0 (qmail-ldap-1.03) with SMTP for ; 27 Feb 2003 19:22:45 -0000 Message-ID: <3E5E6585.3050408@udec.cl> Date: Thu, 27 Feb 2003 16:22:45 -0300 From: "Dr. Antonio Buljan" User-Agent: Mozilla/5.0 (Macintosh; U; PPC; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net Subject: Packages for CASSCF Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear all, I want to perform CASSCF calculation in some organic molecules and its excited electronic states.. Which is the best packages for this? Gaussian98? Molcas? Molpro?, etc. Thanks in advances for the replies. Antonio Antonio Buljan-Hernandez Assistant Professor. Facultad de Ciencias Quimicas Universidad de Concepcion. Concepcion CHILE From chemistry-request@server.ccl.net Thu Feb 27 09:06:43 2003 Received: from hotmail.com ([64.4.9.29]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1RE6ga32267 for ; Thu, 27 Feb 2003 09:06:42 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 27 Feb 2003 06:06:41 -0800 Received: from 211.156.232.98 by lw9fd.law9.hotmail.msn.com with HTTP; Thu, 27 Feb 2003 14:06:41 GMT X-Originating-IP: [211.156.232.98] From: "Lin Bolin" To: CHEMISTRY@ccl.net Subject: A problem about the LANL2DZ Polarization basis set Date: Thu, 27 Feb 2003 14:06:41 +0000 Mime-Version: 1.0 Content-Type: text/plain; charset=gb2312; format=flowed Message-ID: X-OriginalArrivalTime: 27 Feb 2003 14:06:41.0872 (UTC) FILETIME=[73FD7D00:01C2DE69] Dear CCLers, We are trying to do some single-point calculations upon some molecules containing Pd with the DFT/ECP Polarization method.From the literature( Chem.Phy.Lett.,208(1993),111) we got the value of f exponent,but therein no other orbital parameters,such as contraction coefficient and scale factor ,can be found.Does the contraction coefficient equal to 1.000 because the degree-of-contraction is 1.000? And does the scale factor equal to 1.000 too? Can anyone here give me the answers to the above questions? Thanks a lot! ******************************************* Mr. Bolin Lin Department of Chemistry University of Science & Technology of China Hefei, Anhui 230026P. R. China Tel:86-551-3636861(Dorm) 86-551-3606640(Office) Fax:86-551-3606689 E-mail: bllin@mail.ustc.edu.cn ******************************************* _________________________________________________________________ ÓëÁª»úµÄÅóÓѽøÐн»Á÷£¬ÇëʹÓà MSN Messenger: http://messenger.msn.com/cn From chemistry-request@server.ccl.net Thu Feb 27 03:27:47 2003 Received: from hpserv.imim.es ([193.144.6.104]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1R8Rla09312 for ; Thu, 27 Feb 2003 03:27:47 -0500 Received: by hpserv.imim.es with Internet Mail Service (5.5.2656.59) id ; Thu, 27 Feb 2003 09:31:11 +0100 Received: from imim.es (quimera.imim.es [193.146.190.149]) by hpserv.imim.es with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2656.59) id FYBGY2V2; Thu, 27 Feb 2003 09:31:11 +0100 From: "Villa, Jordi" To: "Zottola, Mark" Cc: CHEMISTRY@ccl.net Message-ID: <3E5DCB5E.9000704@imim.es> Date: Thu, 27 Feb 2003 09:25:02 +0100 User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.3b) Gecko/20030210 X-Accept-Language: en-us, en MIME-Version: 1.0 Subject: Re: CCL:Loops in Homology modeling References: <3DEB727CED850444BC67A65ECB26796A2EDB5C@ARLABML01.ds.arl.army.mil> In-Reply-To: <3DEB727CED850444BC67A65ECB26796A2EDB5C@ARLABML01.ds.arl.army.mil> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit try http://www1.imim.es/~boliva/form-loop.html Zottola, Mark wrote: > I am trying to model some proteins. Unfortunately they have several > cysteines which are undoubtedly linked as disulfide bridges. Are there > any good tomes, web pages, etc. for handling how to model these bridges. > The Wloop server seems intersting, but it seems to assume one already > understands how to model these loops. Any pointers for this would be > rgeatly appreciated! > > Best Regards, > > > Mark > > ************************************************ > Dr. Mark A. Zottola > PET Director of Computational Chemistry and Materials > Army Research Laboratory > Aberdeen Proving Grounds > PB #134 939-I Beards Hill Road > Aberdeen, MD 21001 > Voice: 410 278 7250 FAX: 410 297 9521 > Email: mzottola@arl.army.mil > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > -- Jordi Villà i Freixa Computational Structural Biology Laboratory Research Group on Biomedical Informatics (GRIB) - IMIM/UPF Passeig Marítim de la Barceloneta 37-49. Tel: +34 93 224 0886 E-08003 Barcelona (Spain) Fax: +34 93 224 0875 e-mail: jvilla@imim.es http://www1.imim.es/~jvilla From chemistry-request@server.ccl.net Thu Feb 27 21:08:25 2003 Received: from mxout3.cac.washington.edu ([140.142.32.166]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1S28Pa06603 for ; Thu, 27 Feb 2003 21:08:25 -0500 Received: from dante01.u.washington.edu (dante01.u.washington.edu [140.142.15.3]) by mxout3.cac.washington.edu (8.12.1+UW01.12/8.12.1+UW02.12) with ESMTP id h1S28ETq007295 for ; Thu, 27 Feb 2003 18:08:14 -0800 Received: from localhost (jzheng73@localhost) by dante01.u.washington.edu (8.12.1+UW01.12/8.12.1+UW02.12) with ESMTP id h1S28D35071642 for ; Thu, 27 Feb 2003 18:08:13 -0800 Date: Thu, 27 Feb 2003 18:08:13 -0800 (PST) From: "J. Zheng" To: chemistry@ccl.net Subject: charge group information in psf file Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I have a basic question about protein structure file (psf) in CHARMM. In psf file, the last section lists the charge group information. But I have not figured out what relationship is among those atom index. It is very straight forward to understand bonds, angle, dihedral, and improper atom lists. here is a part of ALA residue PSF file. 12 !NBOND: bonds 2 1 3 1 4 1 7 5 1 5 11 5 5 6 7 8 7 9 7 10 11 13 11 12 ..... 3 0 !NGRP NST2 0 2 0 6 1 0 10 2 0 I don't undertand what those number stands for. I will appreciate for any hint or help. good day jie From chemistry-request@server.ccl.net Thu Feb 27 17:48:55 2003 Received: from postal.usc.edu ([128.125.253.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1RMmsa24514 for ; Thu, 27 Feb 2003 17:48:55 -0500 Received: from almaak.usc.edu (almaak.usc.edu [128.125.253.166]) by postal.usc.edu (iPlanet Messaging Server 5.2 HotFix 1.12 (built Feb 13 2003)) with ESMTP id <0HAZ005GZOPJZJ@postal.usc.edu> for chemistry@ccl.net; Thu, 27 Feb 2003 14:48:55 -0800 (PST) Date: Thu, 27 Feb 2003 14:48:55 -0800 (PST) From: Anna Krylov Subject: Electronic Structure Symposium in NYC To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT An international symposium entitled "Making and breaking chemical bonds in gas and condensed phases: Theory and Applications" will be held at the 226th National ACS Meeting in New York during September 7-11, 2003. The symposium will highlight recent developments in electronic structure methodology targeting the description of bond-breaking processes. The symposium views bond-breaking in the broadest possible terms, ranging > from small gas phase molecules that can be studied with the most accurate quantum chemical methods to materials and biomaterials that require innovative hybrid methods. Topics include multi-reference and coupled-cluster methods, density functional theory, extensions to macro- and bio- systems, as well as cutting-edge applications to photochemical and chemical reactions. The symposium will be a 4-day event (eight half-day sessions), and will also include poster sessions (as a subgroup of the Physical Chemistry poster sessions). Contributed papers are welcomed, and poster presentations are also strongly encouraged. The deadline for submitting an abstract on OASYS (http://oasys.acs.org/oasys.htm) is April 11. Invited talks will be 40 minutes long, including 5-10 minutes for discussion. Contributed talks will be 20 minutes long, including 4 minutes for questions. Conference website: http://www-rcf.usc.edu/~krylov/ACSNY/bbm2003.html Organizers: Prof. Anna I. Krylov (USC), http://www-rcf.usc.edu/~krylov and Prof. Mark S. Gordon (ISU/Ames NL), http://www.msg.ameslab.gov Invited speakers: Roi Baer (The Hebrew University of Jerusalem) Kim Baldridge (UCSD, SDSC) Rodney Bartlett (U. of Florida) Maria Bartelt (Livermore NL) Emily Carter (UCLA) Galina Chaban (NASA-Ames) Daniel Crawford (Virginia Tech) Graham Fletcher (NASA-Ames) Richard Friesner (Columbia) Robert Harrison (Oak Ridge NL) Martin Head-Gordon (UC Berkeley) So Hirata (Pacific Northwest NL) Steven Gwaltney (Mississippi State) Joe Ivanic (NCI) Jan Jensen (U. of Iowa) Elfi Kraka (Goteborg University, Sweden) Haruyuki Nakano (Tokyo U.) Alexandr Nemukhin (Moscow State) Marcel Nooijen (U. of Waterloo) Massimo Olivucci (Universita di Siena) Piotr Piecuch (Michigan State) Jamie Rintelman (Iowa State/Ames NL) Julia Rice (IBM) Michael Schmidt (Iowa State/Ames NL) Sason Shaik (The Hebrew University of Jerusalem) Yihan Shao (UC Berkeley/Q-Chem) David Sherrill (Georgia Tech) Lyudmila Slipchenko (USC) Xueyu Song (Iowa State) John Stanton (Texas, Austin) Theresa Windus (Pacific Northwest NL) Weitao Yang (Duke U.) Sponsors: IBM, Petroleum Research Fund, Q-Chem "Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry. If mathematical analysis should ever hold a prominent place in chemistry - an aberration which is happily almost impossible - it would occasion a rapid and widespread degeneration of that science." A. Comte (1830) From chemistry-request@server.ccl.net Thu Feb 27 21:12:59 2003 Received: from telpacmail.tel-pacific.com ([203.88.255.15]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1S2Cva06831 for ; Thu, 27 Feb 2003 21:12:58 -0500 Received: from user (i088229043.rivernet.com.au [203.88.229.43]) by telpacmail.tel-pacific.com (8.11.6/8.11.6) with SMTP id h1S2Crw10563 for ; Fri, 28 Feb 2003 13:12:54 +1100 Message-ID: <00c001c2dece$e7a4ed50$2be558cb@user> Reply-To: "DrHuang.com" From: "DrHuang.com" To: Subject: Review of Polar 4.5 Date: Fri, 28 Feb 2003 13:12:52 +1100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00BD_01C2DF2B.19B2EF20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2720.3000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_00BD_01C2DF2B.19B2EF20 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Journal of Physical Science Educational Review, 2002, Nov., 3(2), 26-27, = reviewed "This program is excellent." at = http://dbweb.liv.ac.uk/ltsnpsc/swrevs/5polar.htm.=20 New version 5.1 add features of color, checking, etc that is lack in = this review. *********************************************************** * Dr Weiguang Huang, BS, MS, PhD, MACS * * 124 Eastern Ave, Kingsford, Sydney, NSW 2032, Australia * * Phone: 0413 008 019 * * Fax: (61 2) 96620516 * * email: DrHuang@DrHuang.com, Huang@racePrediction.com * * FREE trial Investment software from * * http://www.DrHuang.com, www.DoctorHuang.com * * 20001-2002 Golden Web Award winner * *********************************************************** ------=_NextPart_000_00BD_01C2DF2B.19B2EF20 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Journal of Physical Science Educational Review, 2002, Nov., 3(2), = 26-27,=20 reviewed "This program is excellent." at http://dbweb.li= v.ac.uk/ltsnpsc/swrevs/5polar.htm.=20
 
New version 5.1 add features of color, = checking,=20 etc that is lack in this review.

***********************************************************<= BR>* Dr=20 Weiguang Huang,    BS, MS, PhD, MACS   =   =20 *
* 124 Eastern Ave, Kingsford, Sydney, NSW 2032, Australia *
* = Phone:=20 0413 008 019       *
* Fax: (61 2)=20 96620516       *
* email: DrHuang@DrHuang.com, Huang@racePrediction.com =  =20    *
* FREE trial Investment software = from   =20     *
* http://www.DrHuang.com, www.DoctorHuang.com  =20    *
* 20001-2002 Golden Web Award = winner    =20 *
***********************************************************
------=_NextPart_000_00BD_01C2DF2B.19B2EF20--