From chemistry-request@ccl.net Tue Nov 2 10:08:57 2004 Received: from LaTech.edu (selene.LaTech.edu [138.47.18.25]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2F8sjA015476 for ; Tue, 2 Nov 2004 10:08:54 -0500 Received: from localhost (localhost [127.0.0.1]) by LaTech.edu (Postfix) with ESMTP id CFE0D308A51 for >ccl.net>; Tue, 2 Nov 2004 09:21:51 -0600 (CST) Received: from LaTech.edu ([127.0.0.1]) by localhost (selene.latech.edu [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 74247-01-43 for >ccl.net>; Tue, 2 Nov 2004 09:21:49 -0600 (CST) Received: from helius.latech.edu (helius.LaTech.edu [138.47.18.18]) by LaTech.edu (Postfix) with ESMTP id 3D84E308A3E for >ccl.net>; Tue, 2 Nov 2004 09:21:49 -0600 (CST) Received: from LAPACHA (unknown [138.47.56.165]) by helius.latech.edu (Postfix) with ESMTP id 2FC839920C for >ccl.net>; Tue, 2 Nov 2004 09:21:49 -0600 (CST) Message-ID: <02a701c4c0ef$a93b77a0$a5382f8a@LAPACHA> Reply-To: "pderosa-Latech" >latech.edu> From: "pderosa-Latech" >latech.edu> To: >ccl.net> References: >hotmail.com> Subject: Re: CCL:journal abbreviations Date: Tue, 2 Nov 2004 09:21:43 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_02A4_01C4C0BD.5E54BC60" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Virus-Scanned: by amavisd-new at latech.edu X-Spam-Status: No, hits=6.0 required=7.5 tests=HTML_50_60,HTML_MESSAGE, IMPRONONCABLE_1,NO_RDNS,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_02A4_01C4C0BD.5E54BC60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Richard: Searching the web I found the following web page with journal = abbreviations http://www.efm.leeds.ac.uk/~mark/ISIabbr/Q_abrvjt.html I don't think it has the two that you could not find though but it could = help some other time PD ----- Original Message -----=20 From: Richard Wood=20 To: CHEMISTRY<>ccl.net=20 Sent: Monday, November 01, 2004 3:40 PM Subject: CCL:journal abbreviations Hi all Thanks to everyone that responded to my request, I managed to find = abbreviations for all but the following: 1. Nucl. Atmos. Aerosols, Proc. Int. Conf., 13th 2. Shanghai Jiaotong Daxue Xuebao=20 Thanks go out to: Drs. Bimo Tejo, Yu-Ran Lao, Peter Gannett, Matt = Thompson, Wayne Steinmetz, Errol Lewars, Phil Hultin, Ivan = Turbet-Brohman, David Shobe, and Kimberley Cousins. =20 Thank you again. Richard Richard L. Wood, Ph. D. Computational Chemist Hyrum, UT 84319 ------=_NextPart_000_02A4_01C4C0BD.5E54BC60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Richard:
 
Searching the web I found the following = web page=20 with journal abbreviations
 
http://ww= w.efm.leeds.ac.uk/~mark/ISIabbr/Q_abrvjt.html
 
I don't think it has the two that you = could not=20 find though but it could help some other time
 
PD
----- Original Message -----
From:=20 >msn.com href=3D"mailto:rwoodphd<>msn.com">Richard = Wood=20
Sent: Monday, November 01, 2004 = 3:40=20 PM
Subject: CCL:journal = abbreviations

Hi all
 
Thanks to everyone that responded to = my request,=20 I managed to find abbreviations for all but the = following:
 
1. Nucl. = Atmos. Aerosols,=20 Proc. Int. Conf., 13th
2.  Shanghai = Jiaotong Daxue=20 Xuebao
 
Thanks go out to: Drs. Bimo Tejo, = Yu-Ran Lao,=20 Peter Gannett, Matt Thompson, Wayne Steinmetz, Errol Lewars, Phil = Hultin, Ivan=20 Turbet-Brohman, David Shobe, and Kimberley Cousins.  =
 
Thank you again.
 
Richard
 
 
 
Richard L. Wood, Ph. = D.
Computational=20 Chemist
Hyrum, UT 84319
------=_NextPart_000_02A4_01C4C0BD.5E54BC60-- From chemistry-request@ccl.net Tue Nov 2 11:27:30 2004 Received: from mail.ic.sunysb.edu (mail.ic.sunysb.edu [129.49.1.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2GRTjA021533 for >ccl.net>; Tue, 2 Nov 2004 11:27:29 -0500 Received: from postal.ic.sunysb.edu (mail [129.49.1.4]) by mail.ic.sunysb.edu (8.13.1/8.13.1) with SMTP id iA2Ga4Ee004319 for >ccl.net>; Tue, 2 Nov 2004 11:40:30 -0500 (EST) Received: from smtp.ic.sunysb.edu ([129.49.1.24]) by postal.ic.sunysb.edu (SMSSMTP 4.0.0.59) with SMTP id M2004110211403006375 for >ccl.net>; Tue, 02 Nov 2004 11:40:30 -0500 Received: from sparky.ic.sunysb.edu (daemon<>sparky.ic.sunysb.edu [129.49.1.3]) by smtp.ic.sunysb.edu (8.13.1/8.13.1) with ESMTP id iA2GeUMK008193 for >ccl.net>; Tue, 2 Nov 2004 11:40:30 -0500 (EST) Received: from localhost (yonyang@localhost) by sparky.ic.sunysb.edu (8.12.10/8.12.9) with ESMTP id iA2GeQqU019966 for >ccl.net>; Tue, 2 Nov 2004 11:40:30 -0500 (EST) Date: Tue, 2 Nov 2004 11:40:26 -0500 (EST) From: Yong Liang Yang >ic.sunysb.edu> To: chemistry<>ccl.net Subject: kinetic time in docking process Message-ID: >sparky.ic.sunysb.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL users: I have a question regarding the kinetic time in the docking process using LGA method.(I am using Autodock) How do I collect the information of kinetic times? In another words, the time step that each final configuration is reached from the initial state. Another quesiton is that how could I change the temperature in LGA method? In another words, I want to run the docking process for a specific ligand under different constant temperatures. It seems that the default temperature for LGA method is 300k. Any input will be highly appreciated! Have a wonderful day. Cheers Yong From chemistry-request@ccl.net Tue Nov 2 12:42:09 2004 Received: from hotmail.com (bay22-dav3.bay22.hotmail.com [64.4.16.183]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2Hg6jA028044 for ; Tue, 2 Nov 2004 12:42:07 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 2 Nov 2004 09:55:07 -0800 Received: from 210.83.210.9 by BAY22-DAV3.phx.gbl with DAV; Tue, 02 Nov 2004 17:54:44 +0000 X-Originating-IP: [210.83.210.9] X-Originating-Email: [liuxin_dut=at=hotmail.com] X-Sender: liuxin_dut=at=hotmail.com From: "Xin,Liu" To: Subject: CCL: Concept of COOP Date: Wed, 3 Nov 2004 01:53:58 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1437 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Message-ID: X-OriginalArrivalTime: 02 Nov 2004 17:55:07.0893 (UTC) FILETIME=[170CD250:01C4C105] X-Spam-Status: No, hits=2.0 required=7.5 tests=MIME_BASE64_TEXT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id iA2Hg9jA028051 Hi! Everyone! I am trying to find the detailed concept or original publications on COOP. Can you give me some hints? All the information you supplied will be appreciated. Sincerely yours Xin, Liu From chemistry-request@ccl.net Tue Nov 2 01:32:32 2004 Received: from mrbusi1.netcologne.de (mrbusi1.netcologne.de [194.8.194.213]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA26WTjA020260 for ; Tue, 2 Nov 2004 01:32:31 -0500 Received: from cosmologic.de (xdsl-213-196-221-180.netcologne.de [213.196.221.180]) by mrbusi1.netcologne.de (Postfix) with ESMTP id 8E11F1A0042; Tue, 2 Nov 2004 07:45:27 +0100 (CET) Message-ID: <41872D04.104:at:cosmologic.de> Date: Tue, 02 Nov 2004 07:45:24 +0100 From: Andreas Klamt User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.6b) Gecko/20031205 Thunderbird/0.4 X-Accept-Language: en-us, en MIME-Version: 1.0 To: "Deng, Jun" , CHEMISTRY:at:ccl.net Subject: Re: CCL:Thermal chemistry involves amino acid in H2O References: <3251EC702A37B9458A01D917C3D3B3890350DD:at:sgofusr20.nac.ppg.com> In-Reply-To: <3251EC702A37B9458A01D917C3D3B3890350DD:at:sgofusr20.nac.ppg.com> Content-Type: text/plain; charset=iso-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=4.4 required=7.5 tests=MY_BAD_DOT,MY_DSL, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Jun, amino acids in water obviously are complicated species because they typically exist as zwitterions. Hence for accurate thermochemistry you have to take those into account. The problem is that you need a very good level of quantum chemistry to get a good value for the energy difference of neutral and zwitterionic state, and then obviously also a good one for the difference between amino acids and the reaction products. I am afraid that coupled cluster methods may be required, if you can afford them. Perhaps you can do these as single points on DFT geometries. Thus I suggest that you first do the thermochemistry the gasphase. Then use our COSMOtherm program to get the solvation free energies of the educts and products. Thus you finally should end up at the thermochemistry in water. Regards Andreas Deng, Jun wrote: >Dear all: > >I am interested in calculating heat of reaction in water involving amino acid. May I ask your suggestion on how to get accurate result? > >Thank you very much in advance! > >Jun Deng > > > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY:at:ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST:at:ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow:at:nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > > > -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt:at:cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@ccl.net Mon Nov 1 21:56:15 2004 Received: from web54703.mail.yahoo.com (web54703.mail.yahoo.com [68.142.225.201]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iA22uEjA020577 for ; Mon, 1 Nov 2004 21:56:14 -0500 Message-ID: <20041102030913.23135.qmail/at/web54703.mail.yahoo.com> Received: from [68.42.17.206] by web54703.mail.yahoo.com via HTTP; Mon, 01 Nov 2004 19:09:13 PST Date: Mon, 1 Nov 2004 19:09:13 -0800 (PST) From: Guosheng Wu Subject: Some questions on the QEq charge model To: chemistry/at/ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=5.1 required=7.5 tests=FROM_ENDS_IN_NUMS, FROM_HAS_ULINE_NUMS,RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi there, I wonder if there is anyone in this list familar with the QEq charge model. Recently I am reading the original QEq paper, and like to post some questions about on the CCL. Hope I can get some help from you. The attached paper: "Charge Equilibration for Molecular Dynamics Simulations", by A. K. Rappe & W. A. Goddard III, J. Phys. Chem. 1991, 95, 3358-63. Q1: There seems to be some typo on the equations in the above JPC paper: equation (10) should be CQ=-D, instead of CD=-D(like a eigenequation?); and C1j=1, instead of C1j=Qj. One may claim that the original equations may still hold with more sophisticated derivations, similar to some QM equations, but it will be nice to see how to get to those equations. BTW, some references on the paper marked as "to be published" seem to be not ever published. Are there any good reasons? Q2. If you have implemented it, or ever applied it from commericial package(UFF or Cerius2 ?), is there any good sense of its performance? In principle, this model should be more accurate than a similar but simpler Gasteiger model. The relative speed may be one issue since there can be heavy computations needed to get the inverse of a big matrix. Are still any benchmark study on the comparison. Not to I know with some search over the literature. Maybe there is no good creteria on charge models since they are not experimentally measurable, and simulation results may be coupled with other issues. Even it's not quite clear from a recent paper, PNAS(2002,99,12622) on GPCR and docking, where the charge for protein was generated either from CHARMM22 or from the QEq method. It is likely the only information on QEq one can find from that paper. Q3. I did a little search over google with "CCL, QEq" as keywords. Some hits came out. There seem to be lots of questions, but few good answers. Just list a few: http://www.ccl.net/cgi-bin/ccl/message.cgi?2002+09+23+009 (even in Gaussian) http://www.ccl.net/cgi-bin/ccl/message.cgi?1998+01+23+002 http://ftp.ccl.net/cgi-bin/ccl/message.cgi?1996+01+10+008 http://www.ccl.net/cgi-bin/ccl/message.cgi?1995+12+17+001 Anyway, I look forward to your comments on these questions. Any kind of information will be highly appreciated. Best regards, Guosheng Wu __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Tue Nov 2 05:40:44 2004 Received: from web50408.mail.yahoo.com (web50408.mail.yahoo.com [206.190.38.73]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iA2AefjA032378 for ; Tue, 2 Nov 2004 05:40:41 -0500 Message-ID: <20041102105341.12115.qmail^at^web50408.mail.yahoo.com> Received: from [193.179.225.19] by web50408.mail.yahoo.com via HTTP; Tue, 02 Nov 2004 02:53:41 PST Date: Tue, 2 Nov 2004 02:53:41 -0800 (PST) From: Bruno Sopko Subject: Re: CCL:Free F95 compiler for Windows To: jmmckel^at^attglobal.net, chemistry^at^ccl.net In-Reply-To: <200411011552.iA1Fqo9w025809^at^server.ccl.net> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-592931142-1099392821=:10844" X-Spam-Status: No, hits=2.2 required=7.5 tests=HTML_MESSAGE,IMPRONONCABLE_1, MK_BAD_HTML_04,MY_MANY_BR autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-592931142-1099392821=:10844 Content-Type: text/plain; charset=us-ascii As far as I know - g95 but I do not know, how far is developed. Bruno Sopko jmmckel^at^attglobal.net wrote: CCLers: Does anyone know of a very-inexpensive/free F95 compiler for Windows? Thanks! John McKelvey -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY^at^ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST^at^ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow^at^nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-592931142-1099392821=:10844 Content-Type: text/html; charset=us-ascii
As far as I know - g95 but I do not know, how far is developed.
 
Bruno Sopko

jmmckel^at^attglobal.net wrote:
CCLers:

Does anyone know of a very-inexpensive/free F95 compiler for Windows?

Thanks!

John McKelvey



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http://mail.yahoo.com --0-592931142-1099392821=:10844-- From chemistry-request@ccl.net Tue Nov 2 00:35:16 2004 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA25ZFjA017284 for ; Tue, 2 Nov 2004 00:35:15 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.11/8.12.11) with ESMTP id iA25mD9D068462; Tue, 2 Nov 2004 07:48:13 +0200 (EET) (envelope-from tamulis^at^mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.11/8.12.11/Submit) with ESMTP id iA25mDrK068459; Tue, 2 Nov 2004 07:48:13 +0200 (EET) (envelope-from tamulis^at^mserv.itpa.lt) Date: Tue, 2 Nov 2004 07:48:13 +0200 (EET) From: Arvydas Tamulis To: CHEMISTRY^at^ccl.net cc: Jelena Tamuliene Subject: Experimental spectra of sensitizers In-Reply-To: <0FF6EFD8-2C7B-11D9-8948-003065AFEB6E^at^mail.chem.tamu.edu> Message-ID: <20041102073959.K67891^at^mserv.itpa.lt> References: <0FF6EFD8-2C7B-11D9-8948-003065AFEB6E^at^mail.chem.tamu.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, Would you please to supply me with experimental spectra or literature sources of sensitizers: (1) 1,4-di(N,N-dimetilamino)naftalene, (2) 1,4-dihidrochinoksaline, (3) 7,8-dimetilizoaloksazine I would like to compare experimental spectra with my calculated using G03 TDDFT. Thanking your in advance. With best regards, Arvydas Tamulis From chemistry-request@ccl.net Tue Nov 2 09:00:06 2004 Received: from smtp.uni-oldenburg.de (smtp.uni-oldenburg.de [134.106.87.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2E05jA011156 for ; Tue, 2 Nov 2004 09:00:05 -0500 Received: from mailsrv2.hrz.uni-oldenburg.de (mailsrv2.hrz.uni-oldenburg.de [134.106.87.12]) by smtp.uni-oldenburg.de (8.12.11/8.12.11) with ESMTP id iA2ED4hY012873 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO) for ; Tue, 2 Nov 2004 15:13:04 +0100 Received: from einstein (einstein.chemie.uni-oldenburg.de [134.106.214.52]) by mailsrv2.hrz.uni-oldenburg.de (8.12.8/8.12.8) with ESMTP id iA2ED4P0031131 for ; Tue, 2 Nov 2004 15:13:04 +0100 Content-Type: text/plain; charset=utf-8; format=flowed To: "chemistry)at(ccl.net" Subject: CCL:broken symmetry From: Eva Berssen MIME-Version: 1.0 Date: Tue, 02 Nov 2004 15:12:22 +0100 Message-ID: User-Agent: Opera7.11/Win32 M2 build 2887 X-PMX-Version: 4.7.0.111621, Antispam-Engine: 2.0.1.0, Antispam-Data: 2004.11.1.8 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CT 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __MIME_VERSION 0, __SANE_MSGID 0' X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT,TO_ADDRESS_EQ_REAL autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello! IB4ve just started to make some investigations about antiferromagnetical coupling in binuclear complexes. But IB4ve got problems to understand the principle of the broken symmetry approach. What do I have to calculate to get the right values? I would be very glad if someone could probaly send me some input file for gaussian to see an example. Thank you very much! Greetings Eva eva.berssen)at(mail.uni-oldenburg.de From chemistry-request@ccl.net Mon Nov 1 22:57:00 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA23uwjA006148; Mon, 1 Nov 2004 22:56:58 -0500 In-Reply-To: To: "Richard Wood" Cc: CHEMISTRY!at!ccl.net, "Computational Chemistry List" Subject: Re: CCL:journal abbreviations MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Mon, 1 Nov 2004 20:10:01 -0800 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 11/01/2004 08:10:04 PM, Serialize complete at 11/01/2004 08:10:04 PM Content-Type: multipart/alternative; boundary="=_alternative 0016E0EF88256F40_=" X-Spam-Status: No, hits=1.3 required=7.5 tests=HTML_40_50,HTML_MESSAGE, MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 0016E0EF88256F40_= Content-Type: text/plain; charset="US-ASCII" I found this on Google http://www.zblmath.fiz-karlsruhe.de/MATH/serials/zbl/journals/all/s/dir?query_start=141 Shanghai Jiaotong Daxue Xuebao see: J. Shanghai Jiaotong Univ. (Chin. Ed.) -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 9685 Scranton Road San Diego, CA 92121-1761 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss!at!accelrys.com http://www.accelrys.com/training "Richard Wood" Sent by: "Computational Chemistry List" 11/01/2004 01:40 PM To cc Subject CCL:journal abbreviations Hi all Thanks to everyone that responded to my request, I managed to find abbreviations for all but the following: 1. Nucl. Atmos. Aerosols, Proc. Int. Conf., 13th 2. Shanghai Jiaotong Daxue Xuebao Thanks go out to: Drs. Bimo Tejo, Yu-Ran Lao, Peter Gannett, Matt Thompson, Wayne Steinmetz, Errol Lewars, Phil Hultin, Ivan Turbet-Brohman, David Shobe, and Kimberley Cousins. Thank you again. Richard Richard L. Wood, Ph. D. Computational Chemist Hyrum, UT 84319 --=_alternative 0016E0EF88256F40_= Content-Type: text/html; charset="US-ASCII"
I found this on Google

http://www.zblmath.fiz-karlsruhe.de/MATH/serials/zbl/journals/all/s/dir?query_start=141

 Shanghai Jiaotong Daxue Xuebao          see: J. Shanghai Jiaotong Univ. (Chin. Ed.)


--
Jeffrey L. Nauss, Ph.D.
Lead Training Scientist

Accelrys
9685 Scranton Road
San Diego, CA 92121-1761

Phone: 858-799-5555
Fax: 858-799-5100
E-mail: jnauss!at!accelrys.com
http://www.accelrys.com/training


"Richard Wood" <rwoodphd!at!msn.com>
Sent by: "Computational Chemistry List" <chemistry-request!at!ccl.net>

11/01/2004 01:40 PM

To
<CHEMISTRY!at!ccl.net>
cc
Subject
CCL:journal abbreviations





Hi all
 
Thanks to everyone that responded to my request, I managed to find abbreviations for all but the following:
 
1. Nucl. Atmos. Aerosols, Proc. Int. Conf., 13th
2.  Shanghai Jiaotong Daxue Xuebao
 
Thanks go out to: Drs. Bimo Tejo, Yu-Ran Lao, Peter Gannett, Matt Thompson, Wayne Steinmetz, Errol Lewars, Phil Hultin, Ivan Turbet-Brohman, David Shobe, and Kimberley Cousins.  
 
Thank you again.
 
Richard
 
 
 
Richard L. Wood, Ph. D.
Computational Chemist
Hyrum, UT 84319
--=_alternative 0016E0EF88256F40_=-- From chemistry-request@ccl.net Tue Nov 2 11:22:14 2004 Received: from relay1.scripps.edu (relay1.scripps.edu [137.131.200.29]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2GMDjA021074 for ; Tue, 2 Nov 2004 11:22:14 -0500 Received: from gamow.scripps.edu (gamow [137.131.252.67]) by relay1.scripps.edu (8.12.11/TSRI-5.0.2rAV) with ESMTP id iA2GZ8W9002295; Tue, 2 Nov 2004 08:35:08 -0800 (PST) Received: from quine.scripps.edu (dhcp-252-217 [137.131.252.217]) by gamow.scripps.edu (SGI-8.12.5/TSRI-5.0.1) with SMTP id iA2GYuoT531067; Tue, 2 Nov 2004 08:34:56 -0800 (PST) Received: by quine.scripps.edu (sSMTP sendmail emulation); Tue, 2 Nov 2004 08:35:11 -0800 Date: Tue, 2 Nov 2004 08:35:11 -0800 From: "David A. Case" To: jmmckel!at!attglobal.net, chemistry!at!ccl.net Subject: Re: CCL:Free F95 compiler for Windows Message-ID: <20041102163511.GD2564!at!scripps.edu> References: <200411011552.iA1Fqo9w025809!at!server.ccl.net> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <200411011552.iA1Fqo9w025809!at!server.ccl.net> User-Agent: Mutt/1.4.1i X-CanItPRO-Stream: admin redirected to 10_OptOut X-Spam-Score: undef - spam-scanning disabled X-Canit-Stats-ID: 4144489 - 0358602b0acc X-Scanned-By: CanIt (www . canit . ca) X-Spam-Status: No, hits=3.4 required=7.5 tests=IMPRONONCABLE_1,OPT_HEADER autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On Mon, Nov 01, 2004, jmmckel!at!attglobal.net wrote: > > Does anyone know of a very-inexpensive/free F95 compiler for Windows? http://www.g95.org/ or http://www.gfortran.org/ These are different projects, in spite of having very similar names. Both offer cygwin binaries, so are only really useful on windows if you have cygwin. In my experience, the first project is a lot more mature; both are still in the development stage. ...hope this helps...dave case From chemistry-request@ccl.net Tue Nov 2 08:27:14 2004 Received: from mail2.cc.huji.ac.il (real-outmail.cc.huji.ac.il [132.64.1.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2DRDjA009799 for ; Tue, 2 Nov 2004 08:27:14 -0500 Received: from localhost (localhost [127.0.0.1]) by mail2.cc.huji.ac.il (Postfix) with ESMTP id F2EC4DA72F; Tue, 2 Nov 2004 15:40:10 +0200 (IST) Received: from mail2.cc.huji.ac.il (localhost [127.0.0.1]) by localhost (VaMailArmor-2.0.1.16) id 09546-7B40118B; Tue, 02 Nov 2004 15:40:10 +0200 Received: by mail2.cc.huji.ac.il (Postfix, from userid 31998) id E3957DA73C; Tue, 2 Nov 2004 15:40:10 +0200 (IST) Received: from baikal (baikal.ch.huji.ac.il [132.64.98.42]) by mail2.cc.huji.ac.il (Postfix) with SMTP id BE2AFDA72F for ; Tue, 2 Nov 2004 15:40:10 +0200 (IST) Message-ID: <003b01c4c0e1$78cde2f0$2a624084..at..ch.huji.ac.il> From: "David Danovich" To: References: Subject: Natural orbitals Date: Tue, 2 Nov 2004 15:40:09 +0200 MIME-Version: 1.0 Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Spam-Level: X-Spam-Status: No, hits=1.0 required=7.5 tests=PRIORITY_NO_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, Is there other method (other than Weinhold) to create Natural Orbitals? If yes, please specify the software which uses it. Thanks David ________________________________________________________________ Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, David.Danovich..at..huji.ac.il FAX:(+972)-2-6586934, Phone:(+972)-2-6586934(w), (+972)-54-4768669(mobile) From chemistry-request@ccl.net Tue Nov 2 17:19:05 2004 Received: from LaTech.edu (selene.LaTech.edu [138.47.18.25]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2MJ3jA030031 for ; Tue, 2 Nov 2004 17:19:03 -0500 Received: from localhost (localhost [127.0.0.1]) by LaTech.edu (Postfix) with ESMTP id 2E340308A00 for ; Tue, 2 Nov 2004 16:32:05 -0600 (CST) Received: from LaTech.edu ([127.0.0.1]) by localhost (selene.latech.edu [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 41302-01-23 for ; Tue, 2 Nov 2004 16:32:03 -0600 (CST) Received: from helius.latech.edu (helius.LaTech.edu [138.47.18.18]) by LaTech.edu (Postfix) with ESMTP id E330F308C0C for ; Tue, 2 Nov 2004 16:32:03 -0600 (CST) Received: from LAPACHA (unknown [138.47.56.165]) by helius.latech.edu (Postfix) with ESMTP id C046899200 for ; Tue, 2 Nov 2004 16:32:03 -0600 (CST) Message-ID: <04e701c4c12b$c3dd47f0$a5382f8a@LAPACHA> Reply-To: "pderosa-Latech" From: "pderosa-Latech" To: Subject: CCL: PBS Date: Tue, 2 Nov 2004 16:31:58 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_04E4_01C4C0F9.7917D050" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Virus-Scanned: by amavisd-new at latech.edu X-Spam-Status: No, hits=4.0 required=7.5 tests=HTML_MESSAGE,NO_RDNS,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_04E4_01C4C0F9.7917D050 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Thank you Marcel, Torben, Reinaldo, and Reuti for your prompt answer to = my e-mail and a list of suggestions you provided me with. I think I found a solution which is weird but it worked (at least it has = been working for a few hours now). I checked the scheduler logs and = noticed that there was a message I overlooked before=20 "Not enough memory available" This message makes no sense since I have 2GB on each node (1gb per = processor) and I was requesting 100MB, in addition I have set the server = variable resources_max.mem=3D1GB. I tried different values for this = variable but the solution was to unset it altogether. (qmgr -c 'unset = server resources_max.mem) Now, if any of you wants to enlighten me about why is this I will = appreciate, but at this point it is just curiosity. I got a couple some tips that may be useful to some of you dealing with = PBS so I am going to share. Thanks again Pedro *************************************************************************= ******************************* Do you have pbs_sched running ? And did you start the daemons in the right order ? E.g. first ctl then sched or so .. [see manual] *************************************************************************= ******************************* We have also experienced another oddity with this system on a perhaps=20 related matter. We observed that the load as displayed by "top" was=20 very high (>3) when we ran single cpu frequency jobs with Jaguar using=20 kernel 2.4.20-8smp, that came with the RH 9 distribution (I have not=20 tested Gaussian, so I can't say for sure that this particular quirk=20 isn't program specific). However, when we upgraded the kernel to=20 2.4.20-31.9smp the load dropped to the expected value of ca. one and=20 the walltime dropped drastically, whereas cpu- and systime were almost=20 unchanged. The odd thing is that as far as I have understood, there is=20 nothing in this kernel upgrade that can explain this observation - for=20 example the I/O subsystem was not improved significantly. However, the=20 observations are nonetheless reproducible, so if you are not already=20 running the latest kernel revision I would recommend that you upgrade! *************************************************************************= ******************************* I also use (open)PBS in our linux cluster under=20 RedHat 7.2. You should put in your pbs_server.conf=20 file the line set server node_pack =3D False This should prevent job's node packing. In any case, there's is a mailing list related=20 to openPBS. It's outdated as the soft is no longer=20 distributed but it still has useful information.=20 Have a look at http://www.openpbs.org and then to=20 the UserArea (you must register first, it's free -=20 don't worry). *************************************************************************= ******************************* what PBS version are you running? If it's OpenPBS, you may think about=20 changing to SGE: http://gridengine.sunsource.net In addition to our own cluster with SGE, we have access to a cluster at=20 another university, which has only problems with OpenPBS because of some = never running jobs. the only solution there is to kill and resubmit the=20 jobs. Maybe it's similar to your problem. ------=_NextPart_000_04E4_01C4C0F9.7917D050 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Thank you Marcel, Torben, Reinaldo, and = Reuti for=20 your prompt answer to my e-mail and a list of suggestions you provided = me=20 with.
 
I think I found a solution which is = weird but it=20 worked (at least it has been working for a few hours now).  I = checked the=20 scheduler logs and noticed that there was a message I overlooked before=20
"Not enough memory = available"
 
This message makes no sense since I = have 2GB on=20 each node (1gb per processor) and I was requesting 100MB, in=20 addition I have set the server variable = resources_max.mem=3D1GB.  I=20 tried different values for this variable but the solution was to unset = it=20 altogether.  (qmgr -c 'unset server resources_max.mem)
 
Now, if any of you wants to enlighten = me about why=20 is this I will appreciate, but at this point it is just = curiosity.
 
I got a couple some tips that may be = useful to some=20 of you dealing with PBS so I am going to share.
 
Thanks again
 
Pedro
 
 
****************************************************************= ****************************************
Do you have pbs_sched running ?
And did you start the daemons in = the=20 right order ?
E.g. first ctl then sched or so ..
[see manual]
****************************************************************= ****************************************
We have also experienced another oddity with this system on a = perhaps=20
related matter. We observed that the load as displayed by "top" was =
very=20 high (>3) when we ran single cpu frequency jobs with Jaguar using =
kernel=20 2.4.20-8smp, that came with the RH 9 distribution (I have not
tested = Gaussian, so I can't say for sure that this particular quirk
isn't = program=20 specific). However, when we upgraded the kernel to
2.4.20-31.9smp = the load=20 dropped to the expected value of ca. one and
the walltime dropped=20 drastically, whereas cpu- and systime were almost
unchanged. The odd = thing=20 is that as far as I have understood, there is
nothing in this kernel = upgrade=20 that can explain this observation - for
example the I/O subsystem = was not=20 improved significantly. However, the
observations are nonetheless=20 reproducible, so if you are not already
running the latest kernel = revision I=20 would recommend that you upgrade!
****************************************************************= ****************************************
I also use (open)PBS in our linux cluster under
RedHat 7.2. You = should=20 put in your pbs_server.conf
file the line

set server = node_pack =3D=20 False

This should prevent job's node packing.
In any case, = there's is=20 a mailing list related
to openPBS. It's outdated as the soft is no = longer=20
distributed but it still has useful information.
Have a look at = http://www.openpbs.org and then to
the UserArea (you = must=20 register first, it's free -
don't worry).

 
****************************************************************= ****************************************
what PBS version are you running? If it's OpenPBS, you may think = about=20
changing to SGE:

http://gridengine.sunsource.net

In addition to our = own=20 cluster with SGE, we have access to a cluster at
another university, = which=20 has only problems with OpenPBS because of some
never running jobs. = the only=20 solution there is to kill and resubmit the
jobs. Maybe it's similar = to your=20 problem.

 
------=_NextPart_000_04E4_01C4C0F9.7917D050-- From chemistry-request@ccl.net Tue Nov 2 16:12:23 2004 Received: from salud.unm.edu (salud.unm.edu [64.234.186.111]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2LCKjA002330 for ; Tue, 2 Nov 2004 16:12:20 -0500 Received: from HSC-MTA by salud.unm.edu with Novell_GroupWise; Tue, 02 Nov 2004 14:25:22 -0700 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.3 Beta Date: Tue, 02 Nov 2004 14:25:00 -0700 From: "Tudor Oprea" To: , Subject: IMPORTANT "Safe exchange of chemical information" / ACS Spring 2005 Symposium Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=__Part6949A23C.3__=" X-Spam-Status: No, hits=1.5 required=7.5 tests=ALUSSINAN_5,HTML_60_70, HTML_MESSAGE,SMILEY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a MIME message. If you are reading this text, you may want to consider changing to a mail reader or gateway that understands how to properly handle MIME multipart messages. --=__Part6949A23C.3__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit My apologies to everyone for a very late announcement, but it promises to be an interesting topic :) It is a really short deadline, and my excuse for not sending this earlier is too many conflicting deadlines.If you are INTERESTED in submitting an abstract but cannot do so before Nov 12 please email me.If you have an abstract, GO TO OASIS and email me :) Tudor +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 229th National Spring ACS Meeting, San Diego, CA (March 13-17, 2005) Safe Exchange of Chemical Information: Can Relevant Chemical Information beExchanged Without Disclosing Chemical Structures? Co-sponsored by Chemical Information (CINF) & Computers in Chemistry (COMP)Divisions We invite you to submit an abstract for the symposium titled "Safe Exchange of Chemical Information: Can Relevant Chemical Information be Exchanged Without Disclosing Chemical Structures?" at the upcoming Spring ACS National Meeting in San Diego. An ACS CINF / COMP division symposium at the March 13-17, 2005 ACS San Diego meeting addresses the question: Can we derive a general model for safe chemical information exchange, in such a way that it does not allow for the reverse engineering of the original chemical structures? The proprietary value of chemical structures is a major impediment to sharing information and testing of computational software. Safe chemical data exchange could resolve these problems. Tudor Oprea and Chris Lipinski are seeking oral contributions from all disciplines on this topic. Case studies are particularly welcome. We want to bring together a diverse group of scientists and legal people to consider the possibilities of exchanging chemical information in a manner that is relevant to address chemistry-oriented problems, yet safe from a legal perspective. This is an invited/contributed symposium that will be followed by a round-panel discussion. Please use the on-line abstract submission system (OASYS) for submitting your abstract () as per ACS guidelines. Submissions can be made through the CINF (for cheminformatic applications) or COMP (for computational chemistry applications) Divisions. The deadline for submitting abstracts for CINF is November 23, 2004 and for COMP is November 5, 2004. The following speakers have tentatively accepted: Ruben Abagyan ruben^at^molsoft.comKurt Zielenbach kzielenbach^at^cas.orgStan Young genetree^at^bellsouth.netJohann GAsteiger Johann.Gasteiger^at^chemie.uni-erlangen.deRobert Pearlman pearlman^at^naphthyl.phr.utexas.eduTim Clark clark^at^chemie.uni-erlangen.deAlex Kyseliov ask^at^chemdiv.comDick Cramer cramer^at^tripos.com Note: Chris Lipinski and Hugo Kubinyi will participate in the panel discussion. PS: If you intend to submit an abstract, please follow the instructions (please note that Nov 12 has to be ENFORCED for practical purposes). Please follow the instructions below, and consider providing as many practical examples as possible. For those of you that are interested, I can provide the same WOMBAT (see www.sunsetmolecular.com) subset (in your preferred descriptor system) for you to "reverse engineer". The WOMBAT subset would have 1000 diverse structures and is available upon request to those submitting an abstract. Thank you, Chris & Tudor. Symposium co-chairs: Christopher A. Lipinski, Ph.D. Adjunct Senior Research Fellow Pfizer Global R&D, Groton Labs Eastern Point Road, MS 8200-36 Groton, CT 06340 860 715-4656 (voice) 860 715-3149 (fax) christopher.a.lipinski^at^groton.pfizer.com Tudor I. Oprea, M.D. Ph.D.Professor of Biochemistry and Molecular BiologyDivision of BiocomputingUniversity of New Mexico School of MedicineMSC08 45601 University of New MexicoAlbuquerque NM 87131-0001 USA(505) 272 3694 (Phone)toprea^at^salud.unm.edu --=__Part6949A23C.3__= Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Description: HTML

 

My apologies to = everyone for a very late announcement, but it promises to be an interesting= topic :)

It is a really = short deadline, and my excuse for not sending this earlier is too many = conflicting deadlines.

If you are = INTERESTED = in submitting an abstract but cannot do so before Nov = 12 please email me.

If you have an = abstract, GO TO OASIS and email me :) 

 = ;

Tudor=

 

+++++++++++++++++++= ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 

 <= /o:p>

229th = National Spring ACS Meeting, San Diego, CA (= March 13-17, 2005)=

 <= /o:p>

Safe Exchange = of Chemical Information: Can Relevant Chemical Information be

Exchanged = Without Disclosing Chemical Structures?

 <= /o:p>

Co-sponsore= d by Chemical Information (CINF) & Computers in Chemistry (COMP)

Divisions =

 

We invite you to = submit an abstract for the symposium titled =93Safe Exchange of Chemical = Information: Can Relevant Chemical Information be Exchanged Without = Disclosing Chemical Structures?=94 at the upcoming Spring ACS National = Meeting in San Diego.

 <= /o:p>

 <= /o:p>

An ACS CINF / COMP = division symposium at the March 13-17, 2005 ACS San Diego meeting addresses the = question: Can we derive a general model for safe chemical information = exchange, in such a way that it does not allow for the reverse engineering = of the original chemical structures?

 = ;

The proprietary = value of chemical structures is a major impediment to sharing information = and testing of computational software. Safe chemical data exchange could = resolve these problems.

 <= /o:p>

Tudor Oprea and = Chris Lipinski are seeking oral contributions from all disciplines on this = topic. Case studies are particularly welcome. We want to bring together a = diverse group of scientists and legal people to consider the possibilities = of exchanging chemical information in a manner that is relevant to address = chemistry-oriented problems, yet safe from a legal perspective. This is an = invited/contributed symposium that will be followed by a round-panel = discussion.

 <= /o:p>

Please use the = on-line abstract submission system (OASYS) for submitting your abstract = (<http://oasys.acs.org/oasys.htm>) as per ACS guidelines. Submissions can be made through the CINF = (for cheminformatic applications) or COMP (for computational chemistry = applications) Divisions. The deadline for submitting abstracts for CINF is = November = 23, 2004 = and for COMP is November 5, 2004.<= /SPAN>

 <= /o:p>

 

The following = speakers have tentatively accepted:

 <= /o:p>

Ruben Abagyan = ruben^at^molsoft.co= m

Kurt = Zielenbach kzi= elenbach^at^cas.org

Stan = Young genet= ree^at^bellsouth.net

Johan= n GAsteiger Johann.Gasteiger)at(chemie.uni-erlangen.de

Rober= t Pearlman pearlman)at(naphthyl.phr.utexas.edu

=

Tim = Clark clark)at(chemie.uni-erlangen.de

Alex = Kyseliov ask)at(chemdiv.com

= Dick Cramer cramer)at(tripos.com =

 

Note: Chris = Lipinski and Hugo Kubinyi will participate in the panel discussio= n. 

 <= /o:p>

PS:  = If you intend to = submit an abstract, please follow the instructions (please note = that Nov 12 has to be ENFORCED for practical = purposes). Please follow the instructions below, and consider providing as = many practical examples as possible. For those of you that are interested, = I can provide the same WOMBAT (see www.sunsetmolecular.com) subset (in your preferred descriptor = system) for you to "reverse engineer". The WOMBAT subset would have 1000 = diverse structures and is available upon request to those submitting an = abstract.

 = ;

Thank you,

<= /SPAN> 

Chris & = Tudor.

 <= /o:p>

Symposium = co-chairs:

 <= /o:p>

Christopher A. = Lipinski, Ph.D.

Adjunct Senior = Research Fellow

Pfizer Global = R&D, Groton Labs

Eastern = Point Road, MS = 8200-36

Groton, CT 06340

860 715-4656 = (voice)

860 715-3149 (fax) =

christopher.a.lipin= ski)at(groton.pfizer.com

 <= /o:p>

= Tudor I. Oprea, M.D. Ph.D.=

Professor of = Biochemistry and Molecular Biology

Division of = Biocomputing

University of = New Mexico School<= /st1:PlaceType> of Medicine

MSC08 4560

1 University of = New Mexico

Albuquerque NM 87131-00= 01 USA

(505) 272 3694 = (Phone)

toprea)at(salud.unm.ed= u

--=__Part6949A23C.3__=-- From chemistry-request@ccl.net Tue Nov 2 15:43:53 2004 Received: from mail1.engr.sc.edu (mail1.engr.sc.edu [129.252.21.14]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2KhqjA024681 for ; Tue, 2 Nov 2004 15:43:52 -0500 Received: from ENGRVLSI03 ([129.252.131.189] unverified) by mail1.engr.sc.edu with Microsoft SMTPSVC(5.0.2195.6713); Tue, 2 Nov 2004 15:56:54 -0500 Reply-To: From: "Luis Cordova" To: Subject: biggest and fastest MD simulation Date: Tue, 2 Nov 2004 15:56:51 -0500 Organization: University of South Carolina MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook, Build 11.0.6353 thread-index: AcTBGdG3NbAJK0XRRqihiQ9gLTYS0wABEiNA X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 In-Reply-To: <20041102163511.GD2564!at!scripps.edu> Message-ID: X-OriginalArrivalTime: 02 Nov 2004 20:56:54.0711 (UTC) FILETIME=[7C052C70:01C4C11E] X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL list, Is anyone aware of the biggest and fastest MD simulation to this date? The question is controversial however; I am just looking for a reference to compare with against other implementations. Many thanks, Luis Cordova From chemistry-request@ccl.net Tue Nov 2 16:56:24 2004 Received: from web54710.mail.yahoo.com (web54710.mail.yahoo.com [68.142.225.208]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iA2LuLjA024626 for ; Tue, 2 Nov 2004 16:56:21 -0500 Message-ID: <20041102220923.33577.qmail..at..web54710.mail.yahoo.com> Received: from [146.145.13.227] by web54710.mail.yahoo.com via HTTP; Tue, 02 Nov 2004 14:09:22 PST Date: Tue, 2 Nov 2004 14:09:22 -0800 (PST) From: Guosheng Wu Subject: re:CCL:Some questions on the QEq charge model To: jmmckel..at..attglobal.net, chemistry..at..ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=3.5 required=7.5 tests=FROM_ENDS_IN_NUMS, FROM_HAS_ULINE_NUMS,IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Thanks a lot for your response. I guess you are only talking about the Shielding Corrections of the QEq model, not the main component of the methodology. -Guosheng --- jmmckel..at..attglobal.net wrote: > Am I completely mistaken that this method is just an approach to the SCF > > solution of the two-electron contribution to the Fock matrix of the CNDO > > method? [I posed this question to Goddard and he agreed.] > > If the above is correct, then one has to decide on the reliability of > the > CNDO method, and then remove the one-electron Hamiltonian from the > method, and then decide on the reliability of the results ... > > John McKelvey > > __________________________________ Do you Yahoo!? Check out the new Yahoo! Front Page. www.yahoo.com From chemistry-request@ccl.net Tue Nov 2 16:14:28 2004 Received: from prserv.net (out2.prserv.net [32.97.166.32]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2LERjA003088 for ; Tue, 2 Nov 2004 16:14:28 -0500 Message-Id: <200411022114.iA2LERjA003088<>server.ccl.net> Received: from be1.prserv.net (be1.backbone.sch.us[10.254.181.61]) by attglobal.net (out2) with SMTP id <2004110221272920204ofq32e>; Tue, 2 Nov 2004 21:27:29 +0000 From: jmmckel<>attglobal.net To: chemistry<>ccl.net, wu_guosheng2002<>yahoo.com Subject: re:CCL:Some questions on the QEq charge model Date: Tue, 02 Nov 2004 21:27:28 +0000 X-Priority: 3 MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=2.0 required=7.5 tests=NO_REAL_NAME,PRIORITY_NO_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Am I completely mistaken that this method is just an approach to the SCF solution of the two-electron contribution to the Fock matrix of the CNDO method? [I posed this question to Goddard and he agreed.] If the above is correct, then one has to decide on the reliability of the CNDO method, and then remove the one-electron Hamiltonian from the method, and then decide on the reliability of the results ... John McKelvey