From chemistry-request@ccl.net Tue Dec 2 02:16:26 2003 Received: from web15408.mail.cnb.yahoo.com (web15408.mail.cnb.yahoo.com [202.43.216.211]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hB27Frxp027263 for ; Tue, 2 Dec 2003 02:15:54 -0500 Message-ID: <20031202071551.19389.qmail-.at.-web15408.mail.cnb.yahoo.com> Received: from [211.138.102.93] by web15408.mail.cnb.yahoo.com via HTTP; Tue, 02 Dec 2003 15:15:51 CST Date: Tue, 2 Dec 2003 15:15:51 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: CCL: How to calculate total local dipole used in TLSER To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=2.4 required=7.0 tests=DATE_IN_PAST_12_24,RCVD_IN_OPM version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, As you know, the total local dipole \mu_{tot} has been introduced into TLSER discriptor by G.R. Famini and L.Y. Wilson. The \mu_{tot} is defined as the difference in charges of each atom in the bond, divided by the length ofthe bond, and summed over all bonds in the molecule, like following: \mu_{tot}={1\over2}\sum_j\sum_k\vert q_j-q_k\vert \vert r_j-r_k\vert However, how to calculate them in an automatic way? Thank you very much for your help. Best wishes, Jinsong ===== (Mr.) Jinsong Zhao Ph.D. Candidate School of the Environment Nanjing University No.22 Hankou Road, Najing 210093 P.R. China E-mail: zh_jinsong-.at.-yahoo.com.cn __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Tue Dec 2 00:49:58 2003 Received: from web41501.mail.yahoo.com (web41501.mail.yahoo.com [66.218.93.84]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hB25nQxp024096 for ; Tue, 2 Dec 2003 00:49:26 -0500 Message-ID: <20031202054922.51627.qmail-.at.-web41501.mail.yahoo.com> Received: from [141.223.127.68] by web41501.mail.yahoo.com via HTTP; Mon, 01 Dec 2003 21:49:22 PST Date: Mon, 1 Dec 2003 21:49:22 -0800 (PST) From: ManojKumar Subject: MM atom types in Gaussian98/03 To: chemistry-.at.-ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL Community, We would like perform QM/MM (MM using amber force field) calculations of some biological system using Gaussian package. Some of the MM atom types are not defined in the Gaussian Programme ( for example Cl, sulphur atom of (CH3)3S+ , atom types of NAD+/NADH ). We wish to include these atom parameters in the input stream. We looked at the Gaussian mannual - it does not help. If anybody knows on how to include extra MM/amber parameters in the input stream, please help. Your kind suggestions would be highly appreciated. Sincerely yours, Manoj --------------------------- T. K. Manoj Kumar Department of Chemistry Pohang University of Science and Technology San 31, Hyojadong, Namgu Pohang 790-784, Korea Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) Fax : 82-54-279-8137 (or +82-54-279-3399) Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e __________________________________ Do you Yahoo!? Free Pop-Up Blocker - Get it now http://companion.yahoo.com/ From chemistry-request@ccl.net Mon Dec 1 21:12:15 2003 Received: from mail.triadtherapeutics.com (mail.triadtherapeutics.com [216.188.67.34]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hB22Bixp021382 for ; Mon, 1 Dec 2003 21:11:44 -0500 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Subject: CCL: RE: Nanotechnology Date: Mon, 1 Dec 2003 18:11:39 -0800 Message-ID: <275FD094C8F773489D088AFCBCE00100147B81.-at-.mail.triad.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: CCL: RE: Nanotechnology Thread-Index: AcO4bJwkMHhwytRPSZy/lEVFRD23KAAClqSA From: "Richard Kho" To: X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id hB22CFxp021388 I don't know how often the site is updated, but the National Nanotechnology Initiative has information about courses (the list seems a bit short): http://www.nano.gov/courses.htm and a wealth of other info (www.nano.gov) Richard Kho Triad Therapeutics, Inc. 9381 Judicial Dr., Suite 200 San Diego, CA 92121 rkho.-at-.triadt.com 858-964-1575 858-457-7893 fax -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request.-at-.ccl.net] On Behalf Of Peter Gannett Sent: Monday, December 01, 2003 5:38 AM To: chemistry.-at-.ccl.net Subject: CCL:Nanotechnology All: A few weeks ago a message was sent regarding teach Nanotechnology Courses at the undergraduate and graduate levels. The request was to learn how many universities offer such courses and some and information on course materials. There was not much of a response (other than by Geoff Hutchison and Karen ?). I am interested in the same question and want to repost this question in hopes of obtaining a wider/greater response. It seems a little surprising that there would be so little activity with respect to undergraduate/graduate education and nanotechnology/nanoscience. Thanks. Pete Gannett -= 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, jkl.-at-.ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Tue Dec 2 10:48:09 2003 Received: from web21202.mail.yahoo.com (web21202.mail.yahoo.com [216.136.130.18]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hB2Flbxp009769 for ; Tue, 2 Dec 2003 10:47:37 -0500 Message-ID: <20031202154736.85541.qmail)at(web21202.mail.yahoo.com> Received: from [129.109.59.107] by web21202.mail.yahoo.com via HTTP; Tue, 02 Dec 2003 07:47:36 PST Date: Tue, 2 Dec 2003 07:47:36 -0800 (PST) From: IEJMD Subject: CCL: IECMD 2003 - Program for December 2, 2003 To: chemistry)at(ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.4 required=7.0 tests=MAILTO_TO_SPAM_ADDR version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Internet Electronic Conference of Molecular Design 2003 IECMD 2003 - Program for December 2, 2003 Full papers available from: http://www.biochempress.com To post a message, send an E-mail to: iecmd2003)at(yahoogroups.com Send a confidential comment about a paper to: iejmd)at(yahoo.com 1. IECMD 2003, paper 40 Joint Treatment Of Large-Amplitude Motions In Free Molecules Using Spectroscopic, Electron Diffraction And Ab Initio Data I. V. Kochikov, Yu. I. Tarasov, B. K. Novosadov, N. Vogt, A. V. Stepanova, D. M. Kovtun, and J. Vogt 2. IECMD 2003, paper 39 Tetrandrine as Host Partner in Molecular Recognition Phenomenon. Experimental and Theoretical Study on the Complexation of Tetrandrine with Calcium Cation Ioana Stanculescu, Cristina Mandravel, Francois Delattre, David Landy, Sophie Fourmentin, Patrice Woisel, and Gheorghe Surpateanu 3. IECMD 2003, paper 30 Experimental and DFT Study on Methylbenzenes-Silver(I) Ion Complexes Thermodynamics Tatyana E. Shubina, Igor A. Levandovskiy, Vladimir N. Rodionov, Boris V. Chernyaev, and Andrey A. Fokin 4. IECMD 2003, paper 6 TOPS-MODE Versus DRAGON Descriptors in QSAR. 3. Soils Sorption Maykel Perez Gonzalez, Miguel Angel Cabrera Perez, Reinaldo Molina Ruiz, and Ronal Ramos de Armas 5. IECMD 2003, paper 13 QSAR Study on Some Antirhino/Enteroviral Vinylacetylene Benzimidazoles Shovanlal Gayen, Bikash Debnath, and Tarun Jha 6. IECMD 2003, paper 28 A Traditional Chinese Medicine Plant-Compound Database and it's Application for Searching Aijun Lu, Bing Liu, Haibo Liu, Jiaju Zhou, and Guirong Xie 7. IECMD 2003, paper 63 Which is the Dynamics of Stretched Biomolecular Chains? Vincenzo Villani ===== Dr. Ovidiu Ivanciuc Sealy Center for Structural Biology Department of Human Biological Chemistry & Genetics University of Texas Medical Branch 301 University Boulevard Galveston, Texas 77555-1157 USA __________________________________ Do you Yahoo!? Free Pop-Up Blocker - Get it now http://companion.yahoo.com/ From chemistry-request@ccl.net Tue Dec 2 10:55:36 2003 Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB2Ft5xp009887 for >ccl.net>; Tue, 2 Dec 2003 10:55:05 -0500 Received: from [128.175.138.90] ([128.175.138.90]) by copland.udel.edu (8.12.10/8.12.10) with ESMTP id hB2Ft35H005828 for >ccl.net>; Tue, 2 Dec 2003 10:55:03 -0500 (EST) Message-Id: <200312021555.hB2Ft35H005828<>copland.udel.edu> X-Mailer: Microsoft Outlook Express Macintosh Edition - 4.5 (0410) Date: Tue, 02 Dec 2003 10:47:19 -0500 Subject: Re:keto/enolate TS structure in Solvation model From: "Olga Dmitrenko" >UDel.Edu> To: chemistry<>ccl.net Mime-version: 1.0 X-Priority: 3 Content-type: multipart/alternative; boundary="MS_Mac_OE_3153206839_201836_MIME_Part" X-Spam-Score: 0.9 DEAR_SOMEBODY,MIME_LONG_LINE_QP,SPAM_PHRASE_01_02 X-Scanned-By: MIMEDefang 2.37 X-Spam-Status: No, hits=1.5 required=7.0 tests=HTML_00_10,HTML_MESSAGE,MIME_LONG_LINE_QP version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) > THIS MESSAGE IS IN MIME FORMAT. Since your mail reader does not understand this format, some or all of this message may not be legible. --MS_Mac_OE_3153206839_201836_MIME_Part Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Dear Yong, First of all, I would not recommend to use AM1 for this kind of system. It gives wrong energetics and wrong TS geometry. Maybe as a starting point... I suspect your problem with using ab initio or DFT on that TS is not because of including solvent effect. You may have a look at our paper " C-H....Carboxylate Oxygen Hydrogen Bonding in Substrate Activation by the Acyl-CoA Dehydrogenases: Synergy between the H-bonds, R.D.Bach,, C.Thorpe, O.Dmitrenko, J.Phys.Chem.B. 2002, 106, 4325-4335. where we discuss the problems of TS location in for the reaction (weak base+thioester) CH3CO0- + CH3C=OSCH3 --> CH3COOH + CH2C=OSCH3- Note: at HF level, TS can be found, but it does not exist if the electron correlated method is used. But, when one adds the H-donors to the >C=O of thioester, reaction becomes less endothermic, and late TS can be located. It's kind of PAs matching - one should make PA of base and PA of acid closer. AM1 and HF are not ok, when studying the reactions of bond breaking/formation and, in particular, in charged systems. Best regards, Olga Dear CCL users: I am playing around with a keto/enolate formation reaction catalyzed by gernal acid and base(methyl amine/ammonium ion). I would like to locate the TS structure in organic solvent such as THF or cyclohexane based on the TS structure previously located in gas phase. Despite semi-empirical method AM1 in spartan was able to locate the initial strucuture in organic solvation, but further optimization in Gaussian was unsuccesful and failed many times.(Gaussian program complain that there is no negative engien vector while desired one)I am not sure if the initial structure located in spartan was not good enough or there was some trap in refinement in Gaussian.Can anybody with experiences of this kind of reaction in solvation give me any suggestions? Your answer will be highly appreciated! Have a good one. The keyword I am using in SCRF caculation #HF/6-31G(d) OPT=(Tight,TS) SCRF=(PCM,Read,Solvent=THF) Freq Test I also attached the PDB file of the TS in gas phase (located in HF/6-31G(d)) and the TS in hexadacane and water.( located in AM1 ) if you are interested. Cheers Yong. L. Y. --MS_Mac_OE_3153206839_201836_MIME_Part Content-type: text/html; charset="US-ASCII" Content-transfer-encoding: quoted-printable Re:keto/enolate TS structure in Solvation model Dear Yong,

First of all, I would not recommend to use  AM1 for this kind of syste= m. It gives wrong energetics and wrong TS  geometry. Maybe as a startin= g point... I suspect your problem with using ab initio or DFT on that TS is = not because of including solvent effect. You may have a look at our paper " C-H....Carboxylate Oxygen Hydrogen Bonding in Substrate Activation b= y the
 Acyl-CoA Dehydrogenases: Synergy between the H-bonds, R.D.Bach,, C.Th= orpe,
 O.Dmitrenko, J.Phys.Chem.B. 2002, 106, 4325-4335.
where we discuss the problems of TS location in for the reaction (weak base= +thioester)
CH3CO0- + CH3C=3DOSCH3 --> CH3COOH  + CH2C=3DOSCH3-   =    
Note: at HF level, TS can be found, but it does not exist if the electron c= orrelated method is used.
But, when one adds the H-donors to the >C=3DO of thioester, reaction becom= es less endothermic, and
late TS can be located. It's kind of PAs matching - one should make PA of b= ase and PA of acid closer.
AM1 and HF are not ok, when studying the reactions of bond breaking/formati= on and, in particular,
in charged systems.
Best regards,
Olga

Dear CCL users:
I am playing around with a keto/enolate formation reaction catalyzed by
gernal acid and base(methyl amine/ammonium ion). I would like to locate
the TS structure in organic solvent such as THF or cyclohexane based on
the TS structure previously located in gas phase. Despite semi-empirical method AM1 in spartan was able to locate the initial strucuture in
organic
solvation, but further optimization in Gaussian was unsuccesful and
failed
many times.(Gaussian program complain that there is no negative engien
vector
while desired one)I am not sure if the initial structure located in
spartan was
not good enough or there was some trap in refinement in Gaussian.Can
anybody
with experiences of this kind of reaction in solvation give me any
suggestions?
Your answer will be highly appreciated! Have a good one.

The keyword I am using in SCRF caculation

#HF/6-31G(d) OPT=3D(Tight,TS) SCRF=3D(PCM,Read,Solvent=3DTHF) Freq Test

I also attached the PDB file of the TS in gas phase (located in
HF/6-31G(d))
and the TS in hexadacane and water.( located in AM1 ) if you are
interested.


Cheers


Yong. L. Y. --MS_Mac_OE_3153206839_201836_MIME_Part-- From chemistry-request@ccl.net Tue Dec 2 08:50:45 2003 Received: from xsmtp.ethz.ch (xsmtp.ethz.ch [129.132.97.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB2DoCxp006471 for >ccl.net>; Tue, 2 Dec 2003 08:50:13 -0500 Received: from xfe2.d.ethz.ch ([192.168.36.11]) by xsmtp.ethz.ch with Microsoft SMTPSVC(5.0.2195.6713); Tue, 2 Dec 2003 14:50:11 +0100 Received: from tech.chem.ethz.ch ([129.132.224.193]) by xfe2.d.ethz.ch over TLS secured channel with Microsoft SMTPSVC(5.0.2195.6713); Tue, 2 Dec 2003 14:50:11 +0100 Message-ID: <3FCC9B8C.7090903<>tech.chem.ethz.ch> Date: Tue, 02 Dec 2003 15:02:52 +0100 From: angelo vargas >tech.chem.ethz.ch> Organization: ETHZ User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry<>ccl.net Subject: jacs.sty Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 02 Dec 2003 13:50:11.0679 (UTC) FILETIME=[34A086F0:01C3B8DB] X-Spam-Status: No, hits=-0.3 required=7.0 tests=SIGNATURE_LONG_DENSE,USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hallo to all do you know where I can download jacs.sty for latex formatting for ACS? Angelo -- _______________________________________________________________________ Angelo Vargas Institute for Chemical and Bio Engineering Swiss Federal Institute of Technology (ETHZ) ETH Hvnggerberg, Telefon: 0041/1/633 42 32, Room HCl E 129 Z|rich - Switzerland Fax: 0041/1/632 11 63 E-mail: vargas<>tech.chem.ethz.ch http://mercury.ethz.ch/members/vargas/ ________________________________________________________________________ From chemistry-request@ccl.net Tue Dec 2 16:41:25 2003 Received: from mail.it.helsinki.fi (mail.it.helsinki.fi [128.214.205.39]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB2Lekxp021388 for ; Tue, 2 Dec 2003 16:40:53 -0500 Received: from soul.helsinki.fi (soul.helsinki.fi [128.214.3.1]) by mail.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id hB2LejZm004237; Tue, 2 Dec 2003 23:40:45 +0200 (EET) Received: from soul.helsinki.fi (localhost [127.0.0.1]) by soul.helsinki.fi (8.12.10/8.12.10) with ESMTP id hB2LejDd056325; Tue, 2 Dec 2003 23:40:45 +0200 (EET) Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id hB2Lejs2056353; Tue, 2 Dec 2003 23:40:45 +0200 (EET) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Tue, 2 Dec 2003 23:40:44 +0200 (EET) From: Mikael Johansson X-X-Sender: mpjohans=at=soul.helsinki.fi To: angelo vargas cc: chemistry=at=ccl.net Subject: Re: CCL:jacs.sty In-Reply-To: <3FCC9B8C.7090903=at=tech.chem.ethz.ch> Message-ID: References: <3FCC9B8C.7090903=at=tech.chem.ethz.ch> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=-2.9 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES, REPLY_WITH_QUOTES,USER_AGENT_PINE,X_AUTH_WARNING version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hello Angelo and All! On Tue, 2 Dec 2003, angelo vargas wrote: > do you know where I can download jacs.sty for latex formatting for ACS? I don't think its available much anywhere, but there is another one, achemso.sty, which should be appropriate: http://www.homenet.se/matsd/latex/ Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/ From chemistry-request@ccl.net Tue Dec 2 14:03:27 2003 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.67.16.117]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB2J2txp015747 for ; Tue, 2 Dec 2003 14:02:55 -0500 Received: from alphahelix (alphahelix.Stanford.EDU [171.64.126.26]) by smtp3.Stanford.EDU (8.12.10/8.12.10) with ESMTP id hB2J2q7m011042 for ; Tue, 2 Dec 2003 11:02:53 -0800 Reply-To: From: "Joseph Han" To: Subject: KMLYP in Gaussian 98 and G03 Date: Tue, 2 Dec 2003 11:02:52 -0800 Message-ID: <005401c3b906$e3027fc0$1a7e40ab@alphahelix> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.4024 In-Reply-To: <20031202054922.51627.qmail(at)web41501.mail.yahoo.com> X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4927.1200 Importance: Normal X-Spam-Status: No, hits=-0.5 required=7.0 tests=IN_REP_TO version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL Community, I wanted to bring to your attention some changes in the implementation for general hybrid functionals in Gaussian 03 as compared to Gaussian 98. Specifically, this affects the input required for using KMLYP, a method developed here at Stanford University. For G98, the old input used to be "iop(5/45=10000557) iop(5/46=00000443) iop(5/47=04481000)". However, for G03, not only have the overlay numbers changed, but so has the number of significant figures. The new input should be "iop(3/76=1000005570) iop(3/77=0000004430) iop(3/78=0448010000)" A note of caution, when using IOP's to specify KMLYP, do not perform a combined "freq opt" calculation. If you do, the frequency calculations will be performed using another method instead of KMLYP. Opt=(calcfc), opt=(calcall), and using checkpoint files are all OK with KMLYP. Thanks go to Jim Hess at Gaussian for his help is explaining the changes between G98 and G03. Joseph Han Department of Chemical Engineering Stanford University 650-723-0420 FAX: 650-725-7294 From chemistry-request@ccl.net Tue Dec 2 17:25:53 2003 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 hB2MPMxp022661 for ; Tue, 2 Dec 2003 17:25:22 -0500 Received: from yayay ([129.252.22.24]) by mail1.engr.sc.edu with Microsoft SMTPSVC(5.0.2195.6713); Tue, 2 Dec 2003 17:25:22 -0500 Message-ID: <0b6001c3b923$7557d430$1816fc81@yayay> From: "Liuming Yan" To: Subject: Lennard Jones potential parameters. Date: Tue, 2 Dec 2003 17:27:22 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0B5D_01C3B8F9.8BCA3C00" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-OriginalArrivalTime: 02 Dec 2003 22:25:22.0537 (UTC) FILETIME=[2CEF2590:01C3B923] X-Spam-Status: No, hits=1.2 required=7.0 tests=HTML_40_50,HTML_MESSAGE version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------=_NextPart_000_0B5D_01C3B8F9.8BCA3C00 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all, I am trying to run some MD simulation using LJ potential, but I = can't find the potential parameters for the following atoms: Au vs. Si Au vs. O Could tell me a reference on these parameters? Thanks! ********************************************* Dr. Liuming Yan Electrical Engineering Department University of South Carolina Columbia, SC29208 Phone: 803-777-0392 e-mail: yanli(at)engr.sc.edu ------=_NextPart_000_0B5D_01C3B8F9.8BCA3C00 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all,
 
    I am trying to run some MD = simulation=20 using LJ potential, but I can't find the potential parameters for the = following=20 atoms:
Au  vs. Si
Au vs. O
    Could tell me a reference on = these=20 parameters?
 
Thanks!

*********************************************
Dr.=20 Liuming Yan
Electrical Engineering Department
University of South=20 Carolina
Columbia, SC29208
Phone: 803-777-0392
e-mail: yanli(at)engr.sc.edu
------=_NextPart_000_0B5D_01C3B8F9.8BCA3C00--