From chemistry-request@server.ccl.net Fri Feb 25 00:22:08 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA27328 for ; Fri, 25 Feb 2000 00:22:07 -0500 Received: from mercury.chem.csiro.au (mercury.chem.CSIRO.AU [138.194.50.8]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id XAA16788 for ; Thu, 24 Feb 2000 23:14:30 -0500 (EST) Received: from [138.194.46.107] (cpr-46107.chem.csiro.au [138.194.46.107]) by mercury.chem.csiro.au (8.9.3/8.9.3) with ESMTP id PAA22731; Fri, 25 Feb 2000 15:14:08 +1100 (EST) X-Sender: win097@mail.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Date: Fri, 25 Feb 2000 15:14:06 +1100 To: CHMINF-L@LISTSERV.INDIANA.EDU, chemistry@ccl.net From: "Dr. Dave Winkler" Subject: Pacifichem 2000 - Symposium on Mathematical and Computational Aspects of Drug Design Please excuse cross posting. CALL FOR PAPERS - MATHEMATICAL AND COMPUTATIONAL ASPECTS OF DRUG DESIGN The 2000 International Chemical Congress of Pacific Basin Societies will take place in Honolulu, Hawaii, from December 14 - 19, 2000. The congress is co-sponsored by the American Chemical Society , the Chemical Society of Japan, the Canadian Society for Chemistry, the New Zealand Institute of Chemistry and the Royal Australian Chemical Institute. Chemical Societies in the countries that border the Pacific Ocean will be Official Participating Organizations. Overall, 6,000 reports on current research and development will be presented in 179 symposia and in oral and poster general sessions in 10 topical areas. At Pacifichem 95 there were around 12,000 participants. You are invited to submit an abstract for a paper or poster to be considered for presentation at symposium #140 "Mathematical and Computational Aspects of Molecular Design", co-organized by Dr. Gerry Maggiora, Pharmacia Upjohn (USA), Dr. Glen Kellogg, Virginia Commonwealth University (USA), Prof. Yoshimasa Takahashi, Toyohashi University of Technology (Japan), Prof. Huang Hsing Hua, National University of Singapore, and Dr. David Winkler, CSIRO Division of Molecular Science (Australia). The symposium will feature papers from: Paul Mezey; Paul Labute; Anthony Nicholls; Gordon Crippen; Frank Burden; Shinsaku Fujita; Hiroshi Chuman and several other prominent scientists in the field of computational drug design yet to be confirmed. These will be updated shortly. Abstracts of approximately 150 words must be submitted to the Congress Secretariat at ACS by April 3, 2000, for paper versions, or April 14 electronically. The congress abstract form is available for electronic retrieval and submission from the Pacifichem 2000 web site at http://www.acs.org/meetings/pacific2000 Paper forms can be obtained by contacting the Congress Secretariat at Pacifichem Congress Secretariat American Chemical Society 1155-16th S., N.W. Washington, DC 20036, USA e-mail: pacifichem@acs.org To encourage attendance at the congress by young chemistry professionals from developing countries that border the Pacific Ocean, the sponsoring societies of Pacifichem 2000 are making available up to 40 grants of $1,000 (U.S.) plus complimentary registration to assist with travel and attendance costs. Details about the scholarship are to be found on the congress web site. MATHEMATICAL AND COMPUTATIONAL ASPECTS OF DRUG DESIGN In the past few years there have been exciting, new mathematical and computational developments of major significance to the rational design of drugs and other bioactive agents. This symposium aims to discuss these developments and their application to bioactive design. Neural networks are finding increasing use in mapping molecular structure to biological activity, for pattern recognition, modelling of loop regions in proteins, chemical reaction prediction, non-linear mapping and classification, and database mining. Genetic algorithms are being applied to docking of molecules into active sites, variable selection in QSAR, and the exploration of potential energy surfaces. Fuzzy sets are finding applications in dealing with imprecise biological data. Simulation of combinatorial discovery is of great interest. The 'universe' of chemical compounds that it is possible to synthesize by combinatorial methods (10^60 - 10^400) is so vast that only a minute fraction could conceivably be generated. This recognition is driving the quest for methods of simulation of combinatorial synthesis and high throughput screening 'in silico'. Coupled with this has been discoveries on efficient methods of searching large databases for lead structures. New molecular representations have emerged recently. 3D field descriptors, molecular holograms, eigenvalue descriptors, molecular multipole moments, chemical graph theory, and several other developments have significantly improved the mathematical description of molecules for use in SAR studies and rational design. Molecular similarity and diversity measures are becoming of major importance to the generation of optimum combinatorial libraries. Computational chemistry has made major inroads into the problems of protein folding prediction, homology modelling, simulation of solvation effects, charge transfer within biological systems, diffusion of drugs through membranes, and ligand docking and scoring algorithms If you have any questions please contact any of the organizers at the email addresses shown below: Dr. David A. Winkler dave.winkler@molsci.csiro.au Dr. Gerry M. Maggiora GMMAGGIO@am.pnu.com Prof. Yoshimasa Takahashi taka@mis.tutkie.tut.ac.jp Dr. Glen Kellogg gkellogg@iridium.isbdd.vcu.edu Prof. Huang Hsing Hua chmhhh@leonis.nus.sg Cheers, Dave Dr. David A. Winkler Email: dave.winkler@molsci.csiro.au Senior Principal Research Scientist Voice: 61-3-9545-2477 CSIRO Molecular Science Fax: 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au From chemistry-request@server.ccl.net Fri Feb 25 06:48:12 2000 Received: from ns.mnc.md (root@ns.mnc.md [212.0.192.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA29255 for ; Fri, 25 Feb 2000 06:47:44 -0500 Received: from ppp-091.mnc.md (ppp-091.mnc.md [212.0.193.91]) by ns.mnc.md (8.8.7/8.8.7) with ESMTP id MAA03489 for ; Fri, 25 Feb 2000 12:36:57 +0200 Date: Fri, 25 Feb 2000 12:39:36 +0200 From: Mike Peleah X-Mailer: The Bat! (v1.39) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <0527.000225@mnc.md> To: chemistry@ccl.net Subject: Charges on atoms Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit +======================---------------- --- -- - - - - . | Dear chemistry, : . I calculated Co(H2O)6 molecule using INDO1/S method in ArgusLab and ZINDO/S method in HyperChem. I noticed that in case of open-shell (charge of complex +2) both ArgusLab and HyperChem gave different charges on different O atoms. In case of closed-shell (charge of complex +3) both ArgusLab and HyperChem gave symmetrical charges on O atoms. But in case of HyperChem charge on Co atom is significally lower than in case of ArgusLab and ab initio calculations using PC GAMESS: GAMESS ArgusLab HyperChem STO-6G INDO1/s ZINDO/S Co 1.455494 1.3606 0.474617 O -0.406453 -0.4417 -0.189609 O -0.406453 -0.4417 -0.189609 O -0.406453 -0.4417 -0.189609 O -0.406453 -0.4417 -0.189609 O -0.406453 -0.4417 -0.189609 O -0.406453 -0.4417 -0.189609 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 H 0.331935 0.3574 0.305253 Could anybody help me? Also, I will be thankfull if somebody point me out where could I find definition of "ZDO charges" and "Mulliken atomic charges" Best regards, Mike mailto:mike@mnc.md . : | . - - - - -- --- ----------------======================+ From chemistry-request@server.ccl.net Fri Feb 25 07:35:41 2000 Received: from pugh.bip.bham.ac.uk (pugh.bip.bham.ac.uk [147.188.9.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA29929 for ; Fri, 25 Feb 2000 07:35:40 -0500 Received: from localhost (gcoates@localhost) by pugh.bip.bham.ac.uk (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id LAA10219 for ; Fri, 25 Feb 2000 11:20:30 GMT Date: Fri, 25 Feb 2000 11:20:30 +0000 From: Guy Coates To: chemistry@ccl.net Subject: Gaussian 98 on alpha-linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I'm trying to compile G98 on alpha-linux. (Suse 6.3 + compaq C/fortran compilers + fast maths lib.) In a previous CCL post David van der Spoel mentioned that he had a patch for G98 on alpha-linux. Unfortunately it seems to have vanished from his website. Does anyone have a copy of the patch lying around? Thanks, Guy Coates ---------------------------------------------------------------- E-mail: gcoates@bip.bham.ac.uk SMS : smsguy@bip.bham.ac.uk (160 characters max) Web : http://www.biochemistry.bham.ac.uk/gcoates/ Tel : +44 (0)121 414 7879 (W) +44 (0)7801 710224 (M) Snail : Biocomputing Laboratory, School of Biosciences, Univ. of Birmingham, Edgbaston, B15 2TT, UK From chemistry-request@server.ccl.net Fri Feb 25 08:17:27 2000 Received: from hermes.bmc.uu.se (hermes.bmc.uu.se [130.238.39.159]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA30151 for ; Fri, 25 Feb 2000 08:17:26 -0500 Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (Post.Office MTA v3.5.3 release 223 ID# 0-62649U1500L1000S0V35) with SMTP id se; Fri, 25 Feb 2000 13:11:11 +0100 Received: from werkman.bmc.uu.se by alpha2.bmc.uu.se (5.65v3.2/1.1.10.5/07Jan00-1145AM) id AA21568; Fri, 25 Feb 2000 13:09:51 +0100 Date: Fri, 25 Feb 2000 13:06:04 +0100 (CET) From: David van der Spoel X-Sender: spoel@werkman.bmc.uu.se To: Guy Coates Cc: chemistry@ccl.net Subject: Re: CCL:Gaussian 98 on alpha-linux In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 25 Feb 2000, Guy Coates wrote: >Hi, > >I'm trying to compile G98 on alpha-linux. (Suse 6.3 + compaq C/fortran >compilers + fast maths lib.) > >In a previous CCL post David van der Spoel mentioned that he had a patch >for G98 on alpha-linux. Unfortunately it seems to have vanished from his >website. Does anyone have a copy of the patch lying around? I never published it for the reason that the code compiles fine but doesn't run fine. I suspect it has to with the C-lib on RedHat linux 6.0. I have made a problem description on my web page http://zorn.bmc.uu.se/~spoel/gauss/ and put all the files there. If someone wants to dig into it a bit further and even fix it, I would be most grateful. Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@server.ccl.net Fri Feb 25 10:59:32 2000 Received: from listproc.appstate.edu (root@listproc.appstate.edu [152.10.1.57]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30879 for ; Fri, 25 Feb 2000 10:59:32 -0500 Received: from spd4.appstate.edu (SYSTEM@spd4.appstate.edu [152.10.1.30]) by listproc.appstate.edu (8.8.7/8.8.7) with ESMTP id JAA00318 for ; Fri, 25 Feb 2000 09:36:23 -0500 Received: from dft ("port 1968"@dft.chem.appstate.edu [152.10.25.20]) by conrad.appstate.edu (PMDF V5.2-32 #26327) with SMTP id <01JMBJK1W1POFBVOCI@conrad.appstate.edu> for CHEMISTRY@ccl.net; Fri, 25 Feb 2000 09:51:13 EST Date: Fri, 25 Feb 2000 09:52:10 -0500 From: Steve Williams Subject: estimate FP operations in Comp Chem X-Sender: willsd@pop.appstate.edu To: CHEMISTRY@ccl.net Message-id: <3.0.32.20000225095209.01309480@pop.appstate.edu> MIME-version: 1.0 X-Mailer: Windows Eudora Pro Version 3.0 (32) Content-type: text/plain; charset="us-ascii" I'd like to invite the CCL community to help me make an estimate, somewhat related to the "birth of computational chemistry" thread recently on CCL. How many moles of floating point operations have been devoted to computational chemistry? As an example, a 1 teraflop machine, running for 5 years, nonstop, will have done something on the order of 1E20 floating point operations, or about 1/6000 of a mole. Since teraflop machines are new (all much younger than 5 years), and certainly not devoted exclusively to computational chemistry, I suspect that in the entire history of computational chemistry we have not (total in the world) quite used a mole of operations. I invite anyone who wishes to make their own estimates of total global comp. chem. FP operations, and I'll summarize. I am giving a talk next month and thought this might be an amusing statistic to use. Thanks, Steve ***************************************** Steve Williams F F F Chemistry \ / \ / Appalachian State University Al Al Boone, NC 28608 / \ / \ USA F F F willsd@appstate.edu 828-262-2965 From chemistry-request@server.ccl.net Fri Feb 25 15:17:52 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA32046 for ; Fri, 25 Feb 2000 15:17:52 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JMBSM011VS000W5L@trentu.ca> for chemistry@ccl.net; Fri, 25 Feb 2000 14:10:05 EST Date: Fri, 25 Feb 2000 14:13:50 -0500 From: elewars Subject: RECENT REVIEW OF SEMIEMPIRICAL To: chemistry@ccl.net Message-id: <38B6D46E.B6189327@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Friday Feb 25 Hello, If anyone knows of a *recent* (1995 or later) review of semiempirical methods, including or devoted to AM1 and PM3, I would appreciate receiving the reference. (I looked in the CCL archives first; no luck). Thanks very much, E. Lewars ==== From chemistry-request@server.ccl.net Fri Feb 25 17:42:53 2000 Received: from si.fi.ameslab.gov (si.fi.ameslab.gov [147.155.20.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA32655 for ; Fri, 25 Feb 2000 17:42:52 -0500 Received: (from pradipta@localhost) by si.fi.ameslab.gov (AIX4.2/UCB 8.7/8.7) id PAA38492 for chemistry@ccl.net; Fri, 25 Feb 2000 15:35:45 -0600 (CST) From: Pradipta Bandyopadhyay Message-Id: <200002252135.PAA38492@si.fi.ameslab.gov> Subject: Question about density matrix! To: chemistry@ccl.net (CCL) Date: Fri, 25 Feb 2000 15:35:45 -0600 (CST) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hi everyone, Question: Is there any systematic way to decompose the first-order density matirx in real space? Apparently people use the localized nature of density matrix as in insulators or use the so called 'divide and conquer' approach to divide it. I guess it would be very hard if not impossible to find a systematic way to decompose it for any system. But any suggestion, reference will be highly appreciated Pradipta ------------------------------------------------------------------------------ You may my glories and my state dispose, But not my griefs; still am I king of those. -- William Shakespeare, "Richard II" ------------------------------------------------------------------------------ From chemistry-request@server.ccl.net Fri Feb 25 17:50:25 2000 Received: from post-ofc06.srv.cis.pitt.edu (root@post-ofc06.srv.cis.pitt.edu [136.142.185.43]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA32742 for ; Fri, 25 Feb 2000 17:50:25 -0500 Received: from snoopy (snoopy.chem.pitt.edu [136.142.153.92]) by post-ofc06.srv.cis.pitt.edu with SMTP (8.8.8/8.8.8/cispo-7.2.2.2) ID ; Fri, 25 Feb 2000 16:42:38 -0500 (EST) Message-ID: <004201bf7fd9$f0252460$5c998e88@snoopy.chem.pitt.edu> From: "Mary Kurnikova" To: "CCL" , "md_news" , "AMBER Discussion" Subject: ATP parameters for MD simulation Date: Fri, 25 Feb 2000 16:47:39 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear MD people, I am looking for the force field parameters for ATP, ADP and the like molecules. I also would appreciate any references to the MD simulations involving these compounds. thank you in advance, -maria ---------------------------------------------------------------------------- ----------------- Maria Kurnikova, | phone: 1-(412)-624-1217 Chemistry Department, | fax: 1-(412)-624-8552 University of Pittsburgh, | email: mary@mambo.chem.pitt.edu Pittsburgh, PA 15260, USA. ---------------------------------------------------------------------------- ------------------- From chemistry-request@server.ccl.net Fri Feb 25 10:24:42 2000 Received: from batch16.uni-muenster.de (BATCH16.UNI-MUENSTER.DE [128.176.188.114]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30722 for ; Fri, 25 Feb 2000 10:24:42 -0500 Received: from asterix.uni-muenster.de (ASTERIX.UNI-MUENSTER.DE [128.176.188.90]) by batch16.uni-muenster.de (Postfix) with ESMTP id 78972100C; Fri, 25 Feb 2000 15:17:01 +0100 (MEZ) Received: by asterix.uni-muenster.de (Postfix, from userid 40127) id 7CF5EB80A; Fri, 25 Feb 2000 15:17:02 +0100 (MEZ) Subject: G98-Compilation with -O4 (xlf 6.1) To: chemistry@ccl.net Date: Fri, 25 Feb 2000 15:17:02 +0100 (MEZ) X-Mailer: ELM [version 2.4ME+ PL60 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Message-Id: <20000225141702.7CF5EB80A@asterix.uni-muenster.de> From: cml@uni-muenster.de (Christian Mück-Lichtenfeld) Dear colleagues, we are currently trying to compile G98 (Rev.A7) under AIX.4.3.3 on a IBM RS6K Model 43P 260 using xlf 6.1. This compiler has a new optimization level (-O4), which is known to give higher performance. During our compilations using the default Makefile (rs6k.make) with slight modifications (qarch=pwr3, qtune=pwr3) and the flag -O4 we have not observed any problems. Running the executable results in error messages like the following in all cases: > ------------------------------------------------ > #P TEST STO-3G COMPLEX pop=full scf=conventional > ------------------------------------------------ > QPERR --- AN ERROR IN THE PARSE TABLE WAS > DETECTED. > #P TEST STO-3G COMPLEX POP=FULL SCF=CONV > ' > Last state="GCL" > TCursr= 40 LCursr= 3 > Error termination via Lnk1e in > /home/root/g98/l1.exe. Compilation with the same options but using -O3 gives a properly working executable. Perhaps someone of you has made similar experiences using optimization level 4 of xlf 6.1 when compiling Gaussian98. Thank you very much in advance for useful comments ! Best wishes, Christian Mueck-Lichtenfeld ---------------------------------------------- Dr. Christian Mueck-Lichtenfeld Westfaelische Wilhelms-Universitaet Organisch-Chemisches Institut Corrensstrasse 40 D-48149 Muenster, Germany cml@uni-muenster.de | +49 251 83 33239 ---------------------------------------------- From chemistry-request@server.ccl.net Fri Feb 25 11:53:37 2000 Received: from prserv.net (out2.prserv.net [32.97.166.32]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA31156 for ; Fri, 25 Feb 2000 11:53:37 -0500 From: jmmckel@attglobal.net Received: from attglobal.net ([32.100.232.174]) by prserv.net (out2) with SMTP id <2000022515455122902a5ufve>; Fri, 25 Feb 2000 15:45:51 +0000 Message-ID: <38B660D8.AE4642F@attglobal.net> Date: Fri, 25 Feb 2000 11:00:41 +0000 Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.7 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Mike Peleah CC: chemistry@ccl.net Subject: Re: CCL:Charges on atoms References: <0527.000225@mnc.md> Content-Type: multipart/alternative; boundary="------------02A81BD3F5051C0CE73B9BCC" --------------02A81BD3F5051C0CE73B9BCC Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Mike, I made a mistake earlier.... Corrected form for Mulliken.. Subject: Re: CCL:Charges on atoms Date: Fri, 25 Feb 2000 09:24:06 +0000 From: jmmckel@attglobal.net To: Mike Peleah References: 1 Mike, I suspect that different types of charge are being calculated, as you might be thinking. ZDO electron population = Sum over orbitals i on atom A = sum P(i,i) Mulliken = Sum over all orbitals j to give the diagonal of P' and then over all orbitals i on A [see next line] S(i,j)*[S(-0.5)PS(-0.5)](i,j) John McKelvey Mike Peleah wrote: > +======================---------------- --- -- - - - - . > | Dear chemistry, > : > >. > > I calculated Co(H2O)6 molecule using INDO1/S method in ArgusLab > and ZINDO/S method in HyperChem. > > I noticed that in case of open-shell (charge of complex +2) both > ArgusLab and HyperChem gave different charges on different O atoms. In > case of closed-shell (charge of complex +3) both ArgusLab and > HyperChem gave symmetrical charges on O atoms. But in case of > HyperChem charge on Co atom is significally lower than in case of > ArgusLab and ab initio calculations using PC GAMESS: > > GAMESS ArgusLab HyperChem > STO-6G INDO1/s ZINDO/S > Co 1.455494 1.3606 0.474617 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > > Could anybody help me? > > Also, I will be thankfull if somebody point me out where could I find > definition of "ZDO charges" and "Mulliken atomic charges" > > Best regards, > Mike mailto:mike@mnc.md > . > : > | > >. - - - - -- --- ----------------======================+ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net Mike Peleah wrote: > +======================---------------- --- -- - - - - . > | Dear chemistry, > : > >. > > I calculated Co(H2O)6 molecule using INDO1/S method in ArgusLab > and ZINDO/S method in HyperChem. > > I noticed that in case of open-shell (charge of complex +2) both > ArgusLab and HyperChem gave different charges on different O atoms. In > case of closed-shell (charge of complex +3) both ArgusLab and > HyperChem gave symmetrical charges on O atoms. But in case of > HyperChem charge on Co atom is significally lower than in case of > ArgusLab and ab initio calculations using PC GAMESS: > > GAMESS ArgusLab HyperChem > STO-6G INDO1/s ZINDO/S > Co 1.455494 1.3606 0.474617 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > > Could anybody help me? > > Also, I will be thankfull if somebody point me out where could I find > definition of "ZDO charges" and "Mulliken atomic charges" > > Best regards, > Mike mailto:mike@mnc.md > . > : > | > >. - - - - -- --- ----------------======================+ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net --------------02A81BD3F5051C0CE73B9BCC Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Mike,

I made a mistake earlier.... Corrected form for Mulliken..

Subject:
            Re: CCL:Charges on atoms
       Date:
            Fri, 25 Feb 2000 09:24:06 +0000
      From:
            jmmckel@attglobal.net
        To:
            Mike Peleah <mike@mnc.md>
 References:
            1
 
 
 

Mike,

I suspect that different types of charge are being calculated, as you might be
thinking.

ZDO electron population = Sum over orbitals i on atom A = sum P(i,i)

Mulliken                       =  Sum over all  orbitals j to give the diagonal of P' and then over all orbitals i on A  [see next line]

             S(i,j)*[S(-0.5)PS(-0.5)](i,j)
 

John McKelvey

Mike Peleah wrote:

> +======================---------------- --- -- -  -   -     -        .
> | Dear chemistry,
> :
> >.
>
> I  calculated  Co(H2O)6  molecule  using  INDO1/S  method in ArgusLab
> and ZINDO/S method in HyperChem.
>
> I  noticed  that  in  case  of  open-shell (charge of complex +2) both
> ArgusLab and HyperChem gave different charges on different O atoms. In
> case  of  closed-shell  (charge  of  complex  +3)  both  ArgusLab  and
> HyperChem  gave  symmetrical  charges  on  O  atoms.  But  in  case of
> HyperChem  charge  on  Co  atom  is significally lower than in case of
> ArgusLab and ab initio calculations using PC GAMESS:
>
>           GAMESS      ArgusLab      HyperChem
>           STO-6G       INDO1/s       ZINDO/S
> Co       1.455494      1.3606        0.474617
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
>
> Could anybody help me?
>
> Also, I will be thankfull if somebody point me out where could I find
> definition of "ZDO charges" and "Mulliken atomic charges"
>
> Best regards,
>  Mike                          mailto:mike@mnc.md
>                                                                      .
>                                                                      :
>                                                                      |
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Mike Peleah wrote:

+======================---------------- --- -- -  -   -     -        .
| Dear chemistry,
:
>.

I  calculated  Co(H2O)6  molecule  using  INDO1/S  method in ArgusLab
and ZINDO/S method in HyperChem.

I  noticed  that  in  case  of  open-shell (charge of complex +2) both
ArgusLab and HyperChem gave different charges on different O atoms. In
case  of  closed-shell  (charge  of  complex  +3)  both  ArgusLab  and
HyperChem  gave  symmetrical  charges  on  O  atoms.  But  in  case of
HyperChem  charge  on  Co  atom  is significally lower than in case of
ArgusLab and ab initio calculations using PC GAMESS:

          GAMESS      ArgusLab      HyperChem
          STO-6G       INDO1/s       ZINDO/S
Co       1.455494      1.3606        0.474617
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253

Could anybody help me?

Also, I will be thankfull if somebody point me out where could I find
definition of "ZDO charges" and "Mulliken atomic charges"

Best regards,
 Mike                          mailto:mike@mnc.md
                                                                     .
                                                                     :
                                                                     |
>.        -     -   -  - -- --- ----------------======================+

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--------------02A81BD3F5051C0CE73B9BCC-- From chemistry-request@server.ccl.net Fri Feb 25 20:35:09 2000 Received: from tanager.chem.sunysb.edu (tanager.chem.sunysb.edu [129.49.44.75]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA01007 for ; Fri, 25 Feb 2000 20:35:09 -0500 Received: from tanager.chem.sunysb.edu (localhost [127.0.0.1]) by tanager.chem.sunysb.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id TAA22502 for ; Fri, 25 Feb 2000 19:26:57 -0500 (EST) Sender: jwebb@tanager.chem.sunysb.edu Message-ID: <38B71DD1.96BC4D2D@tanager.chem.sunysb.edu> Date: Fri, 25 Feb 2000 19:26:57 -0500 From: "Jeffrey A. Webb" X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Force Fields for Fullerenes Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I am a grad student trying to start a Molecular Modelling project on the short (C6) precursors to the C60 fullerene. I am searching for a good forcefield that I can use to simulate the formation of the fullerene. I would also like to perform IR UV, X-Ray, NMR calculations on the precursor (C6) thank you for any help you can provide --Jeff Webb (jwebb@sparky.sunysb.edu)-------