From chemistry-request@ccl.net Tue Feb 24 10:13:32 2004 Received: from postoffice7.mail.cornell.edu (postoffice7.mail.cornell.edu [132.236.56.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OFDUDf001964 for ; Tue, 24 Feb 2004 10:13:30 -0500 Received: from cornell.edu (67-41-169-107.slkc.qwest.net [67.41.169.107]) by postoffice7.mail.cornell.edu (8.12.10/8.12.6) with ESMTP id i1OFELgr016181; Tue, 24 Feb 2004 10:14:32 -0500 (EST) Message-ID: <403B6A4D.3000107:at:cornell.edu> Date: Tue, 24 Feb 2004 08:14:21 -0700 From: Richard Wood User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry:at:ccl.net Subject: Anti-tumor agents References: <672iBwDSy3632S17.1077507864:at:uwdvg017.cms.usa.net> In-Reply-To: <672iBwDSy3632S17.1077507864:at:uwdvg017.cms.usa.net> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-PMX-Version: 4.5.0.90627, Antispam-Core: 4.0.4.90552, Antispam-Data: 2004.2.23.92682 X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS 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 all I am seeking a database that lists compounds which have been found to be potential anti-cancer agents. Does anyone know where one can find such a database, hopefully free of charge? Thanks in advance, Richard -- Richard L. Wood, Ph. D. Computational Chemist SynVax, Inc. N. Logan, UT 84341 From chemistry-request@ccl.net Tue Feb 24 09:53:02 2004 Received: from gamma.dou.dk (gamma.dou.dk [130.225.156.12]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OEqxDf001332 for ; Tue, 24 Feb 2004 09:53:00 -0500 Received: from chem.sdu.dk (hjallese.chem.sdu.dk [130.226.92.211]) by gamma.dou.dk (8.9.3/8.9.3) with ESMTP id PAA06438; Tue, 24 Feb 2004 15:53:58 +0100 (MET) Message-ID: <403B659B.518D2D11:at:chem.sdu.dk> Date: Tue, 24 Feb 2004 15:55:24 +0100 From: Hans =?iso-8859-1?Q?J=F8rgen?= Aagaard Jensen Reply-To: hjj:at:chem.sdu.dk Organization: University of Southern Denmark X-Mailer: Mozilla 4.79 (Macintosh; U; PPC) X-Accept-Language: en MIME-Version: 1.0 To: chemistry:at:ccl.net Subject: Conference on response theory and molecular properties Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 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 All, An international conference on "Response Theory and Molecular Properties" will take place near Soenderborg, Denmark from May 5 to 8, 2004. For more information see http://www.chem.au.dk/~rtmp_conf Best regards, Hans Joergen Aa. Jensen. From chemistry-request@ccl.net Tue Feb 24 11:58:14 2004 Received: from mx3.nyu.edu (MX3.NYU.EDU [128.122.109.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OGwDDf004988 for ; Tue, 24 Feb 2004 11:58:13 -0500 Received: from feynman.acf.nyu.edu (FEYNMAN.ACF.NYU.EDU [128.122.250.114]) by mx3.nyu.edu (8.12.10/8.12.9) with ESMTP id i1OGx5K0005834 for ; Tue, 24 Feb 2004 11:59:14 -0500 (EST) Received: from Becky (BROYDE23.BIO.NYU.EDU [128.122.60.74]) by feynman.acf.nyu.edu (SGI-8.9.3/8.9.3) with ESMTP id LAA24666 for ; Tue, 24 Feb 2004 11:59:04 -0500 (EST) From: "Rebecca Perlow" To: Subject: ACS symposium on Molecular Modeling in Environmental Chemistry Date: Tue, 24 Feb 2004 12:04:46 -0500 Message-ID: <007401c3faf8$5fde6670$4a3c7a80@Becky> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.4510 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 Importance: Normal X-Spam-Status: No, hits=1.9 required=7.0 tests=FROM_ENDS_IN_NUMS, MAILTO_TO_SPAM_ADDR autolearn=no version=2.61 X-Spam-Level: * 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 quoted-printable to 8bit by server.ccl.net id i1OGwEDf004992 Call for Papers Molecular Modeling in Environmental Chemistry Sponsored by: Division of Computers in Chemistry (COMP) Division of Environmental Chemistry (ENVR) Division of Geochemistry (GEOC) 228th National Meeting of the American Chemical Society Philadelphia, PA August 22-26, 2004 Molecular-level knowledge of pollutant chemistry is necessary because speciation can affect bioavailability, fate, and transport of contaminants. These three factors influence the assessment of environmental risk at a given level of contamination. Molecular modeling is growing as a method that can provide predictions and explanations of the behavior of environmental contaminants, especially in collaboration with field and experimental studies. This symposium seeks to bring together a broad array of researchers who are developing and applying methods of computational chemistry and molecular modeling in environmentally related areas such as computational toxicology, geochemical modeling, and Green Chemistry. Techniques used for one application are generally useful for other types of studies; hence, it is the goal of these sessions to share techniques and problems between scientists in this relatively new sub-discipline. Topics of interest include but are not limited to . QSARs for predicting toxicity and environmental chemistry . Modeling of aqueous and surface species . Linkage between spectroscopic and modeling studies . Web-based databases for environmental chemistry . Modeling biochemistry of toxic effects . Modeling and simulation to elucidate structure-function relationships in toxicology and environmental chemistry . Reactive transport modeling of contaminants . Biodegradation pathway simulations This symposium seeks contributions that will highlight some of the cutting edge methodologies and applications of environmental computational chemistry. Sessions are planned over two days and short abstracts for presentations should be submitted by April 15, 2004 via the OASYS system at: http://oasys.acs.org. Extended abstracts for presentations should be submitted to the symposium organizers by April 22, 2004. All abstracts must conform to American Chemical Society guidelines available at http://www.envirofacs.org. For additional information, please contact the organizers. Symposium Organizers Rebecca Perlow Brian Teppen Steven Cabaniss Dept. of Biology Dept. of Crop & Soil Sci. Dept. of Chemistry New York University Michigan State University U of New Mexico 100 Washington Sq. East Plant & Soil Sci Bldg Rm 538 Albuquerque, NM 87131 NY, NY 10003 East Lansing, MI 48824-1325 (505) 277-4445 (212)998-8228 (517)353-5215 cabaniss:at:unm.edu rp284:at:scires.nyu.edu teppen:at:msu.edu From chemistry-request@ccl.net Tue Feb 24 10:43:53 2004 Received: from smtp4.es.uci.edu (smtp4.es.uci.edu [128.200.80.7]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OFhqDf002683 for ; Tue, 24 Feb 2004 10:43:52 -0500 Received: from webmail.uci.edu (webmail2.es.uci.edu [128.200.224.22]) by smtp4.es.uci.edu (8.12.8/8.12.8) with SMTP id i1OFipek010232; Tue, 24 Feb 2004 07:44:51 -0800 MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="smms-1.1.2-808aa08"; charset="" Date: Tue, 24 Feb 2004 07:44:51 -0800 From: wzhuang/at/uci.edu Message-Id: <1077637491.smmsdV1.1.2/at/smtp.uci.edu> To: "Marcel Swart" Cc: chemistry/at/ccl.net Subject: Re: CCL:help about partial charge X-NACS_ES-MailScanner: No viruses found X-Spam-Status: No, hits=0.3 required=7.0 tests=NO_REAL_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 --smms-1.1.2-808aa08 Content-Type: text/plain; charset="us-ascii" Dear Marcel: Thanks for the prompt reply. can you give a comment about the partial charges from other force fields,like charmm and gromos? also,what if I use the mullikan charges? Wei --smms-1.1.2-808aa08 Content-Type: TEXT/ENRICHED; name="attach01" Content-Transfer-Encoding: QUOTED-PRINTABLE Dear Wei, indeed if you are working on proteins, AMBER should give consistent results, as the atomic charges are Restrained ElectroStatic Potential derived charges (RESP). If the charges are all you need, and your systems contains only already parameterized subsystems, e.g. amino acid residues, the AMBER charges are a good choice. On Monday, Feb 23, 2004, at 17:58 Europe/Amsterdam, wei wrote: Dear All: this is a vague question. I want to use gaussian to calculate the frequency of the amide I mode (CO stretching) of one residue in a small protein. and I want to treat the bath ( the left part of the protein and the solvent ) as partail charge distribution. now I need to decide how to determine the partial charges. The easiest choice,of course,is to use the parameters from the force field. but then the problem comes that which force field should I choose.I got the impression that Amber is extremely good at this because the determination of amber partial charges are based on reproducing the electrostatic potential in the space,while other force field is not. I don't know if this impression is correct. can anybody give me some comments or refer me to some papers? Also, what are other methods of determining the partial charges ? ( I heard that mullikan is not very good, although I don't know why ) All the Best=20 Wei Zhuang -=3D This is automatically added to each message by the mailing script = =3D- 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=20 HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs=20 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ = Helvetica=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96 dr. Marcel Swart Organische en Anorganische Chemie Faculteit der Exacte Wetenschappen Vrije Universiteit Amsterdam De Boelelaan 1081 1081 HV Amsterdam The Netherlands F +31-(0)20-4447488 E swart/at/chem.vu.nl W http://go.to/m.swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 --smms-1.1.2-808aa08-- From chemistry-request@ccl.net Tue Feb 24 15:39:36 2004 Received: from mercury.ccmr.cornell.edu (mercury.ccmr.cornell.edu [128.84.231.97]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OKdaDf015996 for ; Tue, 24 Feb 2004 15:39:36 -0500 Received: from sneezy.ccmr.cornell.edu (sneezy.ccmr.cornell.edu [128.84.241.120]) by mercury.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i1OKefqj027030 for ; Tue, 24 Feb 2004 15:40:41 -0500 Received: from localhost (cc236@localhost) by sneezy.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i1OKea8J012644 for ; Tue, 24 Feb 2004 15:40:41 -0500 Date: Tue, 24 Feb 2004 15:40:36 -0500 (EST) From: Connie Chang To: chemistry^at^ccl.net Subject: CCL: G03 IOPs/keywords and Molden Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS 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 CCLer's Does anyone know the correct keywords and IOPs to use in Gaussian2003 to get Molden to recognize the output? In G98, it was IOP(6/7=3) and gfinput; but I couldn't find an overlay 6/7=3 on the current Gaussian2003 help page. Thanks in advance. -Connie From chemistry-request@ccl.net Tue Feb 24 12:23:39 2004 Received: from smtpgw.sud-chemieinc.com ([208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OHNcDf006105 for ; Tue, 24 Feb 2004 12:23:38 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id AD3F04879A; Tue, 24 Feb 2004 12:13:01 -0500 (EST) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 29743-02; Tue, 24 Feb 2004 12:13:00 -0500 (EST) Received: from srvkyem1.americas.sc-world.com (srvkyem1.americas.sc-world.com [10.16.100.68]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 30BFD4868F; Tue, 24 Feb 2004 12:12:25 -0500 (EST) content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Subject: RE: help about partial charge Date: Tue, 24 Feb 2004 12:21:09 -0500 Message-ID: <9DD56492790889439F731F5BD6DACA0047FCEB(at)srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: help about partial charge Thread-Index: AcP6aWmIjmWAQXkpQWuYLsIr3JRYAgAjNhjA From: "Shobe, David" To: "wei" , "CCL computational chemistry list (E-mail)" X-Spam-Status: No, hits=0.0 required=7.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i1OHNdDf006152 Since you will be using the charges to reproduce an electric field, pop=CHELPG is in my opinion your best choice. The CHELPG charges are defined as those best fitting the electric field of the molecule. The Merz-Singh-Kollman charges (pop=MK) are also defined this way. Because of algorithmic differences, the two methods will generally give somewhat different charges, but the charges from either method should reproduce the electric field well enough for your purpose. Then again, the Amber charges are probably adequate. Mulliken charges are assigned based on the contribution of that atom's basis set to the occupied orbitals of the molecule. They are a "quick and dirty" method--easy to calculate but of questionable physical relevance. For one thing, they are highly dependent on the basis sets used. In fact, you can get a positive charge on the fluorine in LiF if you use a minimal basis set for that element and a ridiculously huge basis set for lithium. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request(at)ccl.net]On Behalf Of wei Sent: Monday, February 23, 2004 11:58 AM To: amber(at)scripps.edu; chemistry(at)ccl.net; help(at)gaussian.com Subject: CCL:help about partial charge Dear All: this is a vague question. I want to use gaussian to calculate the frequency of the amide I mode (CO stretching) of one residue in a small protein. and I want to treat the bath ( the left part of the protein and the solvent ) as partail charge distribution. now I need to decide how to determine the partial charges. The easiest choice,of course,is to use the parameters > from the force field. but then the problem comes that which force field should I choose.I got the impression that Amber is extremely good at this because the determination of amber partial charges are based on reproducing the electrostatic potential in the space,while other force field is not. I don't know if this impression is correct. can anybody give me some comments or refer me to some papers? Also, what are other methods of determining the partial charges ? ( I heard that mullikan is not very good, although I don't know why ) All the Best Wei Zhuang -= 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Tue Feb 24 12:18:04 2004 Received: from mercury.internal.scitegic.net (scitegic-2.access.nethere.net [66.63.144.242]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OHI2Df005924 for ; Tue, 24 Feb 2004 12:18:03 -0500 Subject: SciTegic seminars in Europe Date: Tue, 24 Feb 2004 09:19:05 -0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C3FAFA.4DCD7C0A" Message-ID: <830D8D4719112B418ABBC3A0EBA95812306C12*at*webmail.scitegic.com> content-class: urn:content-classes:message X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: SciTegic seminars in Europe Thread-Index: AcP6+kSaih+r9tGKQuSfHdvHpsyCNA== From: "Rob Brown" To: , X-Spam-Status: No, hits=0.1 required=7.0 tests=HTML_70_80,HTML_MESSAGE 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_001_01C3FAFA.4DCD7C0A Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Colleagues =20 SciTegic will be hosting two free seminars in London (Wed March 10th) and Copenhagen (Friday March 12th). =20 "Data Pipelining - A Novel Approach to Scientific Data and Application Integration" =20 The morning session will discuss informatics solutions for building and deploying a virtual high throughput screening system. The afternoon session will discuss challenges and solutions for the integration, organization and reporting of discovery data. Guest speakers will include:=20 Dr Mike Hartshorn, Astex Technology (London seminar) Dr Wendy Warr, Wendy Warr & Associates (London seminar)=20 Dr Tine Krogh Joergensen, Novo Nordisk (Copenhagen seminar). =20 For details on how to register please visit London: http://www.scitegic.com/seminars/uk Copenhagen: http://www.scitegic.com/seminars/dm/ =20 Regards, =20 Rob Brown. ------------------------------------------------------------ Rob Brown, PhD Snr Director, Cheminformatics Marketing SciTegic, Inc --------------------------------------------------------------- =20 ------_=_NextPart_001_01C3FAFA.4DCD7C0A Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Colleagues

 

SciTegic will be hosting two free seminars in = London (Wed March 10th) and = Copenhagen (Friday March 12th).

 

“Data Pipelining – A Novel Approach to Scientific = Data and Application Integration”

 

The morning session will discuss informatics solutions for = building and deploying a virtual high throughput screening system. The afternoon = session will discuss challenges and solutions for the integration, organization = and reporting of discovery data. Guest speakers will include: =

Dr Mike Hartshorn, Astex Technology = (London = seminar)

Dr Wendy Warr, Wendy Warr & Associates = (London seminar)

Dr Tine Krogh Joergensen, Novo Nordisk = (Copenhagen seminar).

 

For details on how to register please = visit

London: = http://www.scitegic.com/semi= nars/uk

Copenhagen: http://www.scitegic.com/sem= inars/dm/

 

Regards,

 

Rob = Brown.

-------------------------------------= -----------------------

Rob = Brown, PhD

Snr Director, Cheminformatics = Marketing

SciTegic, Inc

-------------------------------------= --------------------------

 

------_=_NextPart_001_01C3FAFA.4DCD7C0A-- From chemistry-request@ccl.net Tue Feb 24 16:14:45 2004 Received: from gip2.u-picardie.fr (gip2.u-picardie.fr [193.49.184.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OLEiDf017517 for ; Tue, 24 Feb 2004 16:14:44 -0500 Received: by gip2.u-picardie.fr (Postfix, from userid 33) id C6A9D92D9; Tue, 24 Feb 2004 22:15:48 +0100 (CET) To: chemistry-.at.-ccl.net Subject: Re: CCL:help about partial charge Message-ID: <1077657348.403bbf04b9491-.at.-webmail.u-picardie.fr> Date: Tue, 24 Feb 2004 22:15:48 +0100 (CET) From: FyD References: <1077637491.smmsdV1.1.2-.at.-smtp.uci.edu> In-Reply-To: <1077637491.smmsdV1.1.2-.at.-smtp.uci.edu> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.6 X-Spam-Status: No, hits=0.0 required=7.0 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 Concerning the derivation of RESP and ESP charges for AMBER force fields. You can use our program RED http://www.u-picardie.fr/labo/lbpd/RED/. All is done automatically and a tutorial is available in the RED manual... Regards, Francois > Thanks for the prompt reply. > can you give a comment about the partial charges from other force > fields,like charmm and gromos? > also,what if I use the mullikan charges? >>indeed if you are working on proteins, AMBER should give consistent >>results, as the >>atomic charges are Restrained ElectroStatic Potential derived charges >>(RESP). >>If the charges are all you need, and your systems contains only >>already parameterized subsystems, >>e.g. amino acid residues, the AMBER charges are a good choice. F.-Y. Dupradeau -- The Scripps Research Institute, San Diego, CA Faculte de Pharmacie, UPJV, Amiens, France -- http://www.u-picardie.fr/labo/lbpd/fyd.htm From chemistry-request@ccl.net Tue Feb 24 17:07:35 2004 Received: from mprelay.uc.edu (mprelay.uc.edu [129.137.3.48]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1OM7YDf019496 for ; Tue, 24 Feb 2004 17:07:34 -0500 Received: from mirapoint.uc.edu (mirapoint.uc.edu [10.23.4.254]) by mprelay.uc.edu (Mirapoint Messaging Server MOS 3.3.8-GR) with ESMTP id ARX42196; Tue, 24 Feb 2004 17:08:38 -0500 (EST) Received: from 10.39.6.48 by mirapoint.uc.edu (Mirapoint Messaging Server MOS 3.3.8-GR) with HTTP/1.1; Tue, 24 Feb 2004 17:08:38 -0500 Date: Tue, 24 Feb 2004 17:08:38 -0500 From: Chi-Yuan Chen Subject: COMPASS & ESFF ? To: Computational Chemistry List X-Mailer: Webmail Mirapoint Direct 3.3.8-GR MIME-Version: 1.0 Message-Id: <6413958d.175b71f5.8199b00|at|mirapoint.uc.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.7 required=7.0 tests=DEAR_SOMETHING,SUBJ_ALL_CAPS autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Sirs: Does anyone know the critical differences between COMPASS and ESFF force field ?? And will these affect the limitation of each force field ?? thanks Chi-Yuan Chen Graduate Student Center for Computer-Aided Molecular Design Department of Chemical and Materials Engineering University of Cincinnati Cincinnati, Ohio 45221-0171 Email: chenca|at|email.uc.edu From chemistry-request@ccl.net Tue Feb 24 19:20:03 2004 Received: from yakko.cimav.edu.mx (yakko.cimav.ecustomer.mx [148.223.46.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1P0JWDf023201 for ; Tue, 24 Feb 2004 19:19:42 -0500 Received: from yakko (localhost [127.0.0.1]) by localhost.cimav.edu.mx (Postfix) with ESMTP id 2F0A61B8012 for ; Tue, 24 Feb 2004 17:20:27 -0700 (MST) Received: from localhost ([127.0.0.1]) by yakko.cimav.edu.mx (MailMonitor for SMTP v1.2.2 ) ; Tue, 24 Feb 2004 17:20:27 -0700 (MST) Received: from laquicom (dup-148-221-58-25.prodigy.net.mx [148.221.58.25]) by yakko.cimav.edu.mx (Postfix) with SMTP id D4EC21B8012 for ; Tue, 24 Feb 2004 17:20:20 -0700 (MST) Message-ID: <001701c3fb35$2c4a2140$193add94@laquicom> From: "Dr. Daniel Glossman-Mitnik" To: Subject: problem with Hirshfeld charges Date: Tue, 24 Feb 2004 17:20:26 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0014_01C3FAFA.7E61EA20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=3.5 required=7.0 tests=HTML_50_60,HTML_MESSAGE, RCVD_IN_DYNABLOCK,RCVD_IN_NJABL,RCVD_IN_NJABL_DIALUP,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: *** 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_0014_01C3FAFA.7E61EA20 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear netters: I am having problems with the calculation of Hirshfeld charges.=20 I am using G03 Rev. B5 and iop(6/79=3D1). I did the calculations without any problems with basis sets up to 6-311G. If I try with something larger, like 6-311G(d), 6-311G(d,p), 6-311+G(d,p), the results are nonsense, i.e., the sum of the atomic charges is different from the molecular charge. Is there any limitation for this kind of calculation ? Thanks in advance. Best regards =20 Dr. Daniel Glossman-Mitnik ------=_NextPart_000_0014_01C3FAFA.7E61EA20 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear netters:
 
I am having problems with the = calculation of=20 Hirshfeld charges.
I am using G03 Rev. B5 and = iop(6/79=3D1). I did the=20 calculations
without any problems with basis sets up = to 6-311G.=20 If I try with
something larger, like 6-311G(d), = 6-311G(d,p),=20 6-311+G(d,p),
the results are nonsense, i.e., the sum = of the=20 atomic charges
is different from the molecular=20 charge.
 
Is there any limitation for this kind = of=20 calculation ?
 
Thanks in advance. Best = regards
 
          &nbs= p;            = ;         =20
          &nbs= p;            = ;            =    =20 Dr. Daniel Glossman-Mitnik
 
 
  
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