From chemistry-request@server.ccl.net Thu Mar 29 03:28:17 2001 Received: from mail.shcnc.ac.cn ([202.127.16.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2T8SFD04257 for ; Thu, 29 Mar 2001 03:28:15 -0500 Received: from pc7 ([202.127.19.247]) by mail.shcnc.ac.cn (8.9.3/8.9.3) with SMTP id QAA14726 for ; Thu, 29 Mar 2001 16:27:24 +0800 (CST) Message-Id: <200103290827.QAA14726@mail.shcnc.ac.cn> Date: Thu, 29 Mar 2001 16:19:54 +0800 From: shen Lingling To: "chemistry@ccl.net" Subject: the solvate problem in EGO MD program X-mailer: FoxMail 3.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Hi, I am using program EGO to do protein molecular dynamic simulation. In this program package, it add water molecular to the molecular surface of protein with a certain thinkness. then the water were cut into spheric or cubic shape to get regular countier condition. After all that, my water sphere happened a density hetero-distribution during the following MD simulation. It even developed a vacuum hole at one side of the protein while water density on the other places are enhanced. Neither the total number of water molecular nor the shape of the water solution are changed. How is this happening and what will be the effects on the simulation? I will appreciate for any suggestion. From chemistry-request@server.ccl.net Thu Mar 29 08:08:45 2001 Received: from fyserv1.fy.chalmers.se ([129.16.110.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2TD8iD06386 for ; Thu, 29 Mar 2001 08:08:44 -0500 Received: from fy.chalmers.se (ftf-pc32.fy.chalmers.se [129.16.112.162]) by fyserv1.fy.chalmers.se (8.8.8/8.8.8) with ESMTP id PAA09614 for ; Thu, 29 Mar 2001 15:09:08 +0200 (MET DST) Message-ID: <3AC334BD.BEB73D04@fy.chalmers.se> Date: Thu, 29 Mar 2001 15:12:29 +0200 From: Patrik Johansson Organization: CTH X-Mailer: Mozilla 4.51 [sv] (Win98; I) X-Accept-Language: sv MIME-Version: 1.0 To: chemistry@ccl.net Subject: G98 %RWF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers A hopefully simple problem: I need to write the %RWF command line in G98 in more than one line - the program cuts reading the line if it is too long - how to do this? The reason for this is to split the RWF-file into many (>6) 2GB sized files (32-bit). If anyone from Gaussian has the answer so please reply. best regards /Patrik -- Patrik Johansson Scientist Materials Physics Chalmers University of Technology patrikj@fy.chalmers.se From chemistry-request@server.ccl.net Thu Mar 29 08:15:42 2001 Received: from as1200.organik.uni-erlangen.de ([131.188.128.6]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2TDFfD06466 for ; Thu, 29 Mar 2001 08:15:41 -0500 Received: from 131.188.128.5 (jag266-1.organik.uni-erlangen.de [131.188.129.12]) by as1200.organik.uni-erlangen.de (8.8.7/8.1.11-FAU) with SMTP id PAA25115 for ; Thu, 29 Mar 2001 15:15:39 +0200 (MET DST) Message-Id: <200103291315.PAA25115@as1200.organik.uni-erlangen.de> To: chemistry@ccl.net Subject: g98 partial optimization with extrabasis Date: Thu, 29 Mar 2001 15:16:08 +0200 From: Christophe Jardin Content-Type: text/plain; charset="US-ASCII" MIME-Version: 1.0 X-Mailer: MUSASHI 2.2 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f2TDFgD06467 Dear all, I tried to run a partial optimization fixing a dihedral angle, with Gaussian 98 and using extrabasis. Unfortunately this dihedral angle is never kept to its initial value. I did the same calculation without extrabasis, and it ran fine. The geometry was optimized with a frozen dihedral angle. Any suggestion? Thanks in advance. Christophe Jardin From chemistry-request@server.ccl.net Thu Mar 29 05:45:48 2001 Received: from gate.orgchm.bas.bg (admin@[213.191.195.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2TAjjD04867 for ; Thu, 29 Mar 2001 05:45:45 -0500 Received: from at219a (at219a.orgchm.bas.bg [195.96.228.19]) by gate.orgchm.bas.bg (8.8.6/8.8.6) with SMTP id NAA01835 for ; Thu, 29 Mar 2001 13:45:35 +0300 Message-ID: <007a01c0b83d$81501980$13e460c3@orgchm.bas.bg> From: "quantum" To: Subject: Workshop on Quantum Systems in chemistry and physics, 19-24 April, Sofia, Bulgaria Date: Thu, 29 Mar 2001 13:46:25 +0300 Organization: Institute of Organic Chemistry, BAS MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1251" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 There's still an opportunity to participate in the workshop! vm ======== THIRD ANNOUNCEMENT Sixth European Workshop on QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS 19-24 April, 2001 Sofia, Bulgaria Scientific Organizing Committee: E. Brandas (University of Uppsala) and H. Agren (The Royal Institute of Technology, Stockholm), Sweden J. Stamenov and Ya. Delchev (Bulgarian Academy of Sciences, Sofia), Bulgaria R. McWeeny (Universita di Pisa), Italy J. Maruani (C.N.R.S., Paris), France Y.G. Smeyers (C.S.I.C., Madrid), Spain S. Wilson (Rutherford Appleton Laboratory, Oxon), England Local Organizing Committee: R. Pavlov, Ya. Delchev, A. Kuleff, and P. Yotov (Institute of Nuclear Research, Bulgarian Academy of Sciences, Sofia) V. Monev (Institute of Organic Chemistry, Bulgarian Academy of Sciences, Sofia) A. Tadjer (Department of Chemistry, University Saint Kliment Ohridski, Sofia) This Workshop, like those held in Pisa (1996), Oxford (1997), Granada (1998), Paris (1999) and Uppsala (2000), will bring together chemists and physicists interested in many-body quantum systems in molecular and material sciences. The Workshop will include sessions on : * Density matrices and density functionals (DMF) * Electron correlation treatments: many-body methods and configuration interaction (ECT) * Relativistic formulations and effects (RFE) * Valence theory: chemical bond and bond breaking (VT) * Nuclear motion: vibronic effects, flexible molecules (NM) * Response theory: properties and spectra; atoms and molecules in strong electric and magnetic fields (RT) * Condensed matter: clusters and crystals, surfaces and interfaces (CM) * Reactive collisions and chemical reactions (RC) * Computational chemistry, biochemistry and chemical physics (CC) It is planned to publish the Proceedings of the Workshop in the "International Journal of Quantum Chemistry". In 2001 the QSCP workshop will be held for the first time in an Eastern European country, Bulgaria. Also for the first time, the workshop will see the award of the "QSCP Promising Scientist" Prize, offered by CMOA. Full details on the Workshop and the Award will be found on the web site: http://www.inrne.bas.bg/quantum/ The Workshop will be held in the Boyana Presidential Residence. The Bulgarian Minister of Education and Science has granted special permission to use these prestigious premises. His deputy, B. Toshev, has accepted our invitation to open the workshop. Details of the venue, travel arrangements, registration costs and other matters, as well as a registration form for the late registrants, can be found on our workshop web page at http://www.inrne.bas.bg/quantum. ================ quantum (Valentin Monev) Local Organizing Committee QSCP-VI workshop http://www.inrne.bas.bg/quantum/ Institute of Organic Chemistry Bulgarian Academy of Sciences Sofia 1113, Bulgaria email:quantum@orgchm.bas.bg tel.: (359 2) 979 6675, 9606 193 fax: (359 2) 700 225 ********************************** From chemistry-request@server.ccl.net Thu Mar 29 09:06:50 2001 Received: from hotmail.com ([216.33.149.45]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2TE6oD06691 for ; Thu, 29 Mar 2001 09:06:50 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 29 Mar 2001 06:03:46 -0800 Received: from 202.127.19.247 by lw4fd.law4.hotmail.msn.com with HTTP; Thu, 29 Mar 2001 14:03:46 GMT X-Originating-IP: [202.127.19.247] From: "shen lingling" To: chemistry@ccl.net Subject: solvate problem in EGO molecular simulation package Date: Thu, 29 Mar 2001 14:03:46 -0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 29 Mar 2001 14:03:46.0421 (UTC) FILETIME=[1240CA50:01C0B859] Hi,everyone: I am using EGO package to do protein molecular dynamic simulation. It add water molecular on the molecular surface of protein with certain thinkness according to the surface shape of protein. then it cut the surrouding water into spheric or cubic shape (for simplier descripation of boundary condition).After all that, the water molecular desities in my simulations are homogeneous. But during my MD process, the water sphere developped a vacuum hole on one side of protein and the phenomenon is prevalent in all models of mine. Now I am just wondering how it is happening and what's effect it bringing in? I am waiting for any suggestions and discusses. Lingling Shen _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. From chemistry-request@server.ccl.net Thu Mar 29 10:23:18 2001 Received: from web12207.mail.yahoo.com ([216.136.173.91]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2TFNID07272 for ; Thu, 29 Mar 2001 10:23:18 -0500 Message-ID: <20010329152317.64525.qmail@web12207.mail.yahoo.com> Received: from [212.50.47.114] by web12207.mail.yahoo.com; Thu, 29 Mar 2001 07:23:17 PST Date: Thu, 29 Mar 2001 07:23:17 -0800 (PST) From: kara_hulya@yahoo.com Subject: Cu-Gd To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL, I'm trying to use G98 to calculate exited state energies for a Cu-Gd dimer I'm having trouble with the multiplicity of the dimer. Could you tell me please What can I do? I am looking forward your answer. Best Wishes Hulya KARA __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/?.refer=text From chemistry-request@server.ccl.net Thu Mar 29 11:13:52 2001 Received: from mail2.zrz.tu-berlin.de ([130.149.4.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2TGDqD07659 for ; Thu, 29 Mar 2001 11:13:52 -0500 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.22) id 14if3W-0003YL-00; Thu, 29 Mar 2001 18:13:50 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.42.210]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.22) id 14if3V-0003RD-00; Thu, 29 Mar 2001 18:13:50 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de Message-Id: In-Reply-To: <3AC334BD.BEB73D04@fy.chalmers.se> References: <3AC334BD.BEB73D04@fy.chalmers.se> Date: Thu, 29 Mar 2001 18:13:48 +0200 To: Patrik Johansson From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:G98 %RWF Cc: chemistry@ccl.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" >Dear CCLers > >A hopefully simple problem: > >I need to write the %RWF command line in G98 in more than one line >- the program cuts reading the line if it is too long - how to do this? >The reason for this is to split the RWF-file into many (>6) 2GB sized >files (32-bit). > My advice is to make the rwf-filenames very short, so that many of them fit into one line. As far as I recall, there is no other solution. -- +---------------------------------+-------------------------------------+ | Prof. Christoph van Wullen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Strasse des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+-------------------------------------+ From chemistry-request@server.ccl.net Thu Mar 29 11:01:07 2001 Received: from web11606.mail.yahoo.com ([216.136.172.58]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2TG16D07562 for ; Thu, 29 Mar 2001 11:01:06 -0500 Message-ID: <20010329160105.6517.qmail@web11606.mail.yahoo.com> Received: from [132.248.33.226] by web11606.mail.yahoo.com; Thu, 29 Mar 2001 08:01:05 PST Date: Thu, 29 Mar 2001 08:01:05 -0800 (PST) From: Max Valdez Subject: Protocol error in NWCHEM ? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL'ers I'm trying to run NWChem on an AMD cluster with RH6.2 kernel 2.2.16-22smp Well, when I try to run parallel I get the next error bash$ parallel processors nwchem3.nw > nwchem3.out2 poll: protocol failure in circuit setup 2: interrupt(1) bash$ I have rhosts file set correct (I think) because I actually can rlogin to any of the nodes in the cluster without password Would anybody be so nice to give me some advice on this?? I only have been able to run on multiprocessors in a 4 CPU cluster on a quadruple processor motherboard. Another question, is it possible to run NWChem distribuited on different architectures?? Thanks in advance ! Max __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/?.refer=text From chemistry-request@server.ccl.net Thu Mar 29 15:00:05 2001 Received: from water.cc.mcgill.ca ([132.206.27.29]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2TK05D08749 for ; Thu, 29 Mar 2001 15:00:05 -0500 Received: from ariya430 (ariya430.Chem.McGill.CA [132.206.175.28]) by water.cc.mcgill.ca (8.11.1/8.11.0) with SMTP id f2TK04R14666 for ; Thu, 29 Mar 2001 15:00:05 -0500 (EST) Message-Id: <200103292000.f2TK04R14666@water.cc.mcgill.ca> From: "Alexei Khalizov" Organization: Chemistry Dept., McGill University To: chemistry@ccl.net Date: Thu, 29 Mar 2001 15:03:27 -0500 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL:G98 %RWF Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) >Dear CCLers > >A hopefully simple problem: > >I need to write the %RWF command line in G98 in more than one line >- the program cuts reading the line if it is too long - how to do this? >The reason for this is to split the RWF-file into many (>6) 2GB sized >files (32-bit). > >My advice is to make the rwf-filenames very short, so that many of them >fit into one line. As far as I recall, there is no other solution. Yes, and if it is a Windows version of Gaussian, use short input and output file names as well as short folder names. I had a lot of troubles with %RWF command and I believe I resolved most of them. According to the Gaussian manual/help the %rwf line length is limited by 120 characters. Actually, it is well shorter when Gaussian refuses to function. Explanation is simple - G98w creates a file "GXX-Exec.Dat" containing only one line describing the job, and this line is limited by 255 characters: { l9999.exe 10485760 "c2h6.chk" 1 "gxx.int" 0 "gxx.rwf" 0 "gxx.d2e" 0 "gxx.scr" 0 "d:\qchem\G98W\Scratch\gxx.inp" 0 "D:\Qchem\G98W\Project2\Inertia moment\c2h6_Tight1.out" 0 } If one exceeds the length limit, various things may happen. For example, the output file name may be cut and the output will be split among three files with strange names. These names depend on position of cutting: { D:\Qchem\G98W\Project2\Inertia moment\c2h6_Tight1.out D:\Qchem\G98W\Project2\Inertia moment\c2h or even D:\Qchem\G98W\Pr } If the name is cut completely or it doesn't follow OS rules ("D:\Qchem\G98W\") Gaussian terminates with an error. There is a case which I still cannot explain: I successfully completed calculation using 6-311+G(3df) basis set. I arranged five rwf files 240mw each and MaxDisk=1200mw. Four of five rwf files were occupied completely and the last one - in half. When I reduced the basis set to 6-311G(2df) and ran the input file from a different folder, G98w occupied ALL rwf files and terminated with an error. I added one more rwf file without changing MaxDisk (1200mw) and re-ran calculation - all rwf (6) were again occupied. Finally, I shortened ALL file names (i.gjf, i.out, i.chk) and moved the input file to the root directory. This action resolved the problem - only three rwf files of nine are occupied and the job is being processed! Alex ------------------------- Dr. Alexei Khalizov Department of Chemistry McGill University, 801 Sherbrooke St. W., Montreal, Quebec, CANADA, H3A 2K6 Phone: (514) 398-6920 Fax: (514) 398-2382 From chemistry-request@server.ccl.net Thu Mar 29 13:36:20 2001 Received: from zenon.pquim.unam.mx ([132.248.56.10]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2TIaKD08417 for ; Thu, 29 Mar 2001 13:36:20 -0500 From: "Ma. Eugenia Costas" Message-Id: <200103291836.f2TIaKD08417@server.ccl.net> Received: by zenon.pquim.unam.mx; Thu, 29 Mar 01 12:03:11 -0800 Date: Thu, 29 Mar 01 12:03:11 -0800 Sender: costas@zenon.pquim.unam.mx To: chemistry@ccl.net Drr Sirs. I am running G94 with the SCIPCM model performing a frequency calculation with no optimization of an heterocycle molecule. Unfortunately, as the calculation takes several days, the rogram stops dur to problemas with the machine. I have been trying to restart the expensive calculation with the instructions #P BP86/GEN SCF=sleazy SCRF=SCIPCM Freq=(Numer,Restart) 78.39 0.01287017615 These two last numbers are the water dielectric constant and the isodensity value. Nevertheless the program starts where it stopped using the old .chk file, it gives the following message > Cycle 1 Pass 0: > Symmetry not used in FoFDir. > MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. > IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. > End of File Reading Reaction Field Parameters. > Error termination via Lnk1e in /usr/local/g94/l502.exe. > Job cpu time: 0 days 0 hours 1 minutes 31.7 seconds. > File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 > Does anybody know how can I start the job??? Thanks a lot for your help Yours sincerely Dr. Maria Eugenia Costas Basin Faculatd de Quimica, UNAM. Mexico e-mail: costas@zenon.pquim.unam.mx From chemistry-request@server.ccl.net Thu Mar 29 23:16:53 2001 Received: from iitkgp.iitkgp.ernet.in ([202.141.127.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2U4GoD10860 for ; Thu, 29 Mar 2001 23:16:51 -0500 Received: from cts.iitkgp.ernet.in (cts.iitkgp.ernet.in [144.16.192.220]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id JAA19232 for ; Fri, 30 Mar 2001 09:44:47 -0500 (GMT) Received: from localhost (rajarshi@localhost) by cts.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id JAA28395 for ; Fri, 30 Mar 2001 09:30:55 +0530 X-Authentication-Warning: cts.iitkgp.ernet.in: rajarshi owned process doing -bs Date: Fri, 30 Mar 2001 09:30:55 +0530 (IST) From: Rajarshi Guha X-X-Sender: To: CompuChem List Subject: paralell processing info Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, could anybody sughgest sources on the Net where I could get information regarding paralell processing (programming, algo's, hardware setup etc) with an emphasis on quantum chemistry TIA, ------------------------------------------------------------------------ Rajarshi Guha | He who fears the unknown may one Dept. of Chemistry | day flee from his own backside. IIT Kharagpur. | | -- Sinbad email: rajarshi@presidency.com | rajarshi@cts.iitkgp.ernet.in | web : www.psynet.net/jijog | ------------------------------------------------------------------------- From chemistry-request@server.ccl.net Thu Mar 29 23:20:09 2001 Received: from iitkgp.iitkgp.ernet.in ([202.141.127.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2U4K6D10890 for ; Thu, 29 Mar 2001 23:20:07 -0500 Received: from cts.iitkgp.ernet.in (cts.iitkgp.ernet.in [144.16.192.220]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id JAA19377 for ; Fri, 30 Mar 2001 09:48:04 -0500 (GMT) Received: from localhost (rajarshi@localhost) by cts.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id JAA28401 for ; Fri, 30 Mar 2001 09:34:22 +0530 X-Authentication-Warning: cts.iitkgp.ernet.in: rajarshi owned process doing -bs Date: Fri, 30 Mar 2001 09:34:21 +0530 (IST) From: Rajarshi Guha X-X-Sender: To: CompuChem List Subject: Metal Force Fields Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, some time ago I had posted a question regarding force fields for metals. The question was: >Hi, >could anybody point me to reviews/links of force fields for metallic >systems - I'm more interested in the nature of the force fields themselves >rather than the applications to specific systems. I recieved several very informative replies which I have summarised below. (This mail may have been posted previously) ############################################################################### From: Isaac B. Bersuker Date: Tue, 13 Mar 2001 11:24:14 -0800 You are correctly rising the question of the nature of force fields for metal containing systems because, strictly speaking, there are no general force fields in these cases. See my book by Wiley, New York, 1996, maybe you will find something of interest with regard to your question. Isaac Bersuker -- Dr. Isaac B. Bersuker Institute for Theoretical Chemistry Department of Chemistry & Biochemistry The University of Texas at Austin Austin, TX 78712, USA Ph: (512) 471-4671 Fax: (512) 471-8696 Email: bersuker@eeyore.cm.utexas.edu ###################################################################### Date: Tue, 13 Mar 2001 19:25:12 +0100 From: Jeremy Greenwood This sounds like a question for which Per-Ola Norrby would be a good person ask. Email: pon@kemi.dtu.dk (alt. peo@compchem.dfh.dk) His recent review is "Co-ordination Chemistry Reviews 212 (2001) 79-109 HTH Jeremy ---------------------------------------------------------------------- Jeremy Greenwood jeremy.greenwood@i.am Department of Medicinal Chemistry bh +45 35306117 Royal Danish School of Pharmacy fx +45 35306040 Universitetsparken 2, DK-2100 Copenhagen, Denmark ah +45 32598030 ---------------------------------------------------------------------- 'Any excuse will serve a tyrant.' -- Aesop ---------------------------------------------------------------------- ###################################################################### Date: Tue, 13 Mar 2001 20:25:09 +0100 From: Per-Ola Norrby The second edition of "Molecular Modeling of Inorganic Compounds" by P. Comba and T.W. Hambley just came out (I got it today). Also, try these as leads: "Deriving Force Field Parameters for Coordination Complexes" Per-Ola Norrby and Peter Brandt, Coord. Chem. Rev. 2001, 212, 79-109 "Recipe for an organometallic force field" Per-Ola Norrby, in Computational Organometallic Chemistry, Ed: T. Cundari; Marcel Dekker: New York, 2001, 7-37 Best, Per-Ola Norrby -- ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Per-Ola Norrby, Assoc. Professor, http://compchem.dfh.dk/PeO/ Technical University of Denmark, Dept. of Chem., Org. Chem. Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark tel +45-45252123, fax +45-45933968 Email: pon@kemi.dtu.dk (alt. peo@compchem.dfh.dk) ###################################################################### Date: Tue, 13 Mar 2001 23:15:39 -0500 From: David White Raj, There is an excellent book coming out edited by Tom Cundari called "Computational Organometallic Chemistry", which will give you many references (Marcel-Dekker). Also, there is a book by Peter Comba, which has some parameters. I have parameters for Cr and Rh. Tony Rappe has also written a book called Molecular Mechanics Across Chemistry (I think), published by University Science Books. Hope this helps, Dave ********************************************************************** David P. White, PhD Phone: (910) 962-7499 Assistant Professor Fax: (910) 962-3013 Wilmington Institute for the Structural Design of Organometallic Materials (WISDOM) Department of Chemistry University of North Carolina at Wilmington 601 South College Road Wilmington, NC 28403 http://aa.uncwil.edu/wisdom ###################################################################### Date: Wed, 14 Mar 2001 12:47:27 -0500 From: Shyam Vyas Hi Rajarshi, The classic metal forcefield is the Sutton-Chen potential. A.P. Sutton and J. Chen Phil. Mag. Lett., 61, 139 (1990) The GULP simulation code has a library of these parameters, the following link may be of use to you. http://www.ch.ic.ac.uk/gale/Research/gulp.html#Overview Also you should look at the work of David Bacon at University of Liverpool. http://www.liv.ac.uk/mateng/research/research_98/metals.htm Cheers, Shyam ###################################################################### Date: Thu, 15 Mar 2001 03:24:08 -0800 From: Darren Fayne Hi Rajarshi, Here is a few reviews that I'm sure will be of interest to you. (a) Brubaker, G.R. and Johnson, D.W., Coord. Chem. Rev., 1984, 53, 1-36; (b) Hancock, R.D., Progr. Inorg. Chem. 1989, 37, 187; (c) Landis, C.R., Root, D.M. and Cleveland, T., Molecular mechanics force fields for modeling inorganic and organometallic compounds, "Reviews in Computational Chemistry", Lipowitz, K.B. and Boyd, D.B., (Eds.) Vol. 6, 1995, p. 73-148; (d) Hay, B.P., Coord. Chem. Rev., 126, 1993, 177-236; (e) Comba, P., Coord. Chem. Rev., 1999, 185-186, 81-98. Enjoy the reading..... Darren --- Darren Fayne School of Chemical Sciences, Dublin City University, Dublin, Eire. ###################################################################### ------------------------------------------------------------------------ Rajarshi Guha | "If you don't get a good night Dept. of Chemistry | kiss, you get Kafka dreams." IIT Kharagpur. | | Hobbes email: rajarshi@presidency.com | rajarshi@cts.iitkgp.ernet.in | web : www.psynet.net/jijog | -------------------------------------------------------------------------