From chemistry-request@server.ccl.net Fri Jun 1 05:12:39 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 f519Cb512274 for ; Fri, 1 Jun 2001 05:12:38 -0400 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.22) id 155kys-0002MK-00; Fri, 01 Jun 2001 11:12:30 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.42.210]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.22) id 155kyn-0000gA-00; Fri, 01 Jun 2001 11:12:25 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de Message-Id: In-Reply-To: References: Date: Fri, 1 Jun 2001 11:12:24 +0200 To: Frank Jensen From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:DFT - Spherical atoms Cc: chemistry@ccl.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" > > Now the question: does anyone know of a program >which can do such average-of-state wave function with >a DFT functional, instead of HF, and using a Gaussian >basis set for expanding the orbitals? > > Frank What about just setting the occupation number of the alpha-spin 2p orbitals to 1, and of the beta-spin 2p orbitals to 2/3? This is the "standard" procedure to do atomic calculations ("spherical spin-polarized atom"). This choice will give spherical potentials, so no problem. Any program which lets you specify occupation numbers is OK. With Gaussian, you might get stuck, but with TURBOMOLE for example, this is no problem. -- +---------------------------------+-------------------------------------+ | 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 Fri Jun 1 05:47:09 2001 Received: from iris.chimfarm.unipg.it ([141.250.13.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f519l8522855 for ; Fri, 1 Jun 2001 05:47:08 -0400 Received: from cost.chimfarm.unipg.it ([141.250.13.14] helo=cost) by iris.chimfarm.unipg.it with smtp (Exim 2.04 #2) id 155oqZ-0000Fj-00 for chemistry@ccl.net; Fri, 1 Jun 2001 06:20:11 -0700 Message-ID: <001101c0ea7f$d8b72000$0e0dfa8d@chimfarm.unipg.it> From: "Mirco Meniconi" To: Subject: free sowftware for ab-initio calculation Date: Fri, 1 Jun 2001 11:47:13 +0200 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 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear all, I am looking for a free software capable of performing DFT and ab-initio calculations. do you know anything? From chemistry-request@server.ccl.net Fri Jun 1 08:40:39 2001 Received: from nikias.cc.uoa.gr ([195.134.68.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51Ceb518919 for ; Fri, 1 Jun 2001 08:40:38 -0400 Received: from localhost (jkerkin@localhost) by nikias.cc.uoa.gr (8.9.3/8.9.3) with SMTP id PAA09603 for ; Fri, 1 Jun 2001 15:40:36 +0300 (EET DST) Date: Fri, 1 Jun 2001 15:40:36 +0300 (EET DST) From: John Kerkines To: chemistry@ccl.net Subject: Configuration Selection in Gaussian Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Does anybody know if there is a way to select reference configurations in a CASSCF calculation in Gaussian 98? For example, I want to impose some occupation restrictions, or directly specify which configurations I want to include in a CASSCF(=MCSCF) calculation. Best John From chemistry-request@server.ccl.net Fri Jun 1 09:33:41 2001 Received: from mailhub.rrze.uni-erlangen.de (root@[131.188.3.52]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51DXe520082 for ; Fri, 1 Jun 2001 09:33:40 -0400 Received: from apollo1.pharmazie.uni-erlangen.de by max5.rrze.uni-erlangen.de for Chemistry@Ccl.Net; Fri, 1 Jun 2001 15:28:08 +0200 Received: from APOLLO1/SpoolDir by apollo1.pharmazie.uni-erlangen.de (Mercury 1.21); 1 Jun 101 15:34:03 +1 Received: from SpoolDir by APOLLO1 (Mercury 1.30); 1 Jun 101 15:33:44 +1 From: "Dr. Wolfgang Utz" Organization: LS fuer Pharmazie und LM-Chemie To: Chemistry@Ccl.Net Date: Fri, 1 Jun 2001 15:33:42 MET MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL:Software for mopac7 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.11) Message-Id: Hi, I'm looking for NT software which is able to read output files from mopac7. We are using Webmo on a linux box and would like to load the .out file together with atomic charges into the program. Furthermore we would like to graph MEPs from the charges. We have tested raswin, molekel, weblabviewer and we screened the ccl page also. Could some of you give us some links? Thankyou in advance Wolfgang *********************************************************************** Dr. Wolfgang Utz Department of Medicinal Chemistry Emil Fischer Center Friedrich-Alexander University Schuhstr. 19 D-91052 Erlangen Germany Tel. 09131/8524100 Fax 09131/8522585 E-mail:utz@pharmazie.uni-erlangen.de http://www.medchem.uni-erlangen.de/personel/utz.htm *********************************************************************** From chemistry-request@server.ccl.net Thu May 31 13:51:58 2001 Received: from www.itc.univie.ac.at (IDENT:root@[131.130.39.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4VHpv520937 for ; Thu, 31 May 2001 13:51:57 -0400 Received: from panda.itc.univie.ac.at (IDENT:root@panda [131.130.39.2]) by www.itc.univie.ac.at (8.11.0/8.11.0) with ESMTP id f4VHk1B24280 for ; Thu, 31 May 2001 19:46:01 +0200 Received: from univie.ac.at (IDENT:silmar@localhost.localdomain [127.0.0.1]) by panda.itc.univie.ac.at (8.11.0/8.11.0) with ESMTP id f4VHjrJ31109 for ; Thu, 31 May 2001 18:45:54 +0100 Sender: silmar@panda.itc.univie.ac.at Message-ID: <3B168351.C641A996@univie.ac.at> Date: Thu, 31 May 2001 18:45:53 +0100 From: Silmar Andrade do Monte Organization: Institute for theoretical chemistry X-Mailer: Mozilla 4.77 [en] (X11; U; Linux 2.2.16-22 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: Optimizing conical intersections in G98 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi everyone, I would like to know how to specify exactly what are the two states which are matched in a conical intersection optimization option(with opt=conical). This is clear when these two states are the two lowest in a MCSCF calculation. However, when they correspond, for example, to the 2nd and 3rd states, how can I specify them? Thanks in advance, Silmar From chemistry-request@server.ccl.net Thu May 31 23:28:08 2001 Received: from janus.hosting4u.net ([209.15.2.37]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f513S8531375 for ; Thu, 31 May 2001 23:28:08 -0400 Received: (qmail 6970 invoked from network); 1 Jun 2001 03:28:09 -0000 Received: from zeus.hosting4u.net (HELO proinformatix.com) (209.15.2.56) by mail-gate.hosting4u.net with SMTP; 1 Jun 2001 03:28:09 -0000 Received: from yersina ([198.142.70.100]) by proinformatix.com ; Thu, 31 May 2001 22:27:59 -0500 Reply-To: From: "Sergio Manzetti" To: Subject: PREPARE Date: Fri, 1 Jun 2001 13:29:01 -0700 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MIMEOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Importance: Normal Does anyone have knowledge of where the PREPARE script is available at for the AUTODOCK package? Best Regards Sergio ____________________________________________________________________________ ___________________________ "You're happy only if you find yourself singing in the shower, if that happens once a year, get young!" Sergio Manzetti Research Scholar Centre of Molecular Biotechnology/ Supercomputer Facility Queensland University of Technology 2 George St. BRISBANE 4000 QLD AUSTRALIA email: s.manzetti@student.qut.edu.au Tlf: +61 7 3864 1434 www: http://www.life.sci.qut.edu.au/html/research/cmgenetics.html www2: http://www.its.qut.edu.au/hpc/ From chemistry-request@server.ccl.net Thu May 31 18:58:23 2001 Received: from phobos.email.Arizona.EDU (IDENT:root@[128.196.133.166]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4VMwN526931 for ; Thu, 31 May 2001 18:58:23 -0400 Received: from u.arizona.edu (128.196.184.158) by phobos.email.Arizona.EDU (5.1.056) (authenticated as mcafiero@email.arizona.edu) id 3B16C21F000011D5 for chemistry@ccl.net; Thu, 31 May 2001 15:58:22 -0700 Sender: mcafiero@ccl.net Message-ID: <3B16CC8C.16737CD2@u.arizona.edu> Date: Thu, 31 May 2001 22:58:20 +0000 From: Maurice Cafiero X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.13-7mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: DFT how to? Content-Type: multipart/alternative; boundary="------------EFD10B3091DBADD940C6E3C6" --------------EFD10B3091DBADD940C6E3C6 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hello: I was wondering if anyone knows of a good DFT how-to in the style of Szabo and Ostlund's HF how-to? I have some of the original literature, and the book by Parr and Yang, but was looking for a more modern "this is how we actually do it" reference. Thanks! -- Mauricio Cafiero Doctoral Candidate : Theoretical and Computational Quantum Chemistry Department of Chemistry University of Arizona --------------EFD10B3091DBADD940C6E3C6 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit hello:
    I was wondering if anyone knows of a good DFT how-to in the style of Szabo and Ostlund's HF how-to?
I have some of the original literature, and the book by Parr and Yang, but was looking for a more modern
"this is how we actually do it" reference.

Thanks! 

-- 
Mauricio Cafiero
Doctoral Candidate : Theoretical
                     and Computational
                     Quantum Chemistry
Department of Chemistry
University of Arizona
  --------------EFD10B3091DBADD940C6E3C6-- From chemistry-request@server.ccl.net Fri Jun 1 08:40:05 2001 Received: from apicra.wanadoo.fr ([193.252.19.155]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51Ce4518894 for ; Fri, 1 Jun 2001 08:40:04 -0400 Received: from amyris.wanadoo.fr (193.252.19.150) by apicra.wanadoo.fr; 1 Jun 2001 14:39:58 +0200 Received: from scientifique11 (164.138.55.203) by amyris.wanadoo.fr; 1 Jun 2001 14:39:54 +0200 From: "nathalie leroux" To: Subject: Date: Fri, 1 Jun 2001 14:42:13 +0200 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Dear all, I would like to know if there is a free software which is capable of modelise the solvatation shell of a molecule with a non common solvant. Thank you. N. Leroux From chemistry-request@server.ccl.net Fri Jun 1 10:37:53 2001 Received: from netra.ksu.edu.sa ([212.138.39.67]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51Ebq521626 for ; Fri, 1 Jun 2001 10:37:52 -0400 Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.3]) by netra.ksu.edu.sa (8.9.0/8.9.0) with ESMTP id RAA24278 for ; Fri, 1 Jun 2001 17:48:41 -1700 (Mideast/Riyadh) Received: from ksu.edu.sa ([10.0.21.237]) by sun1.ksu.edu.sa (8.9.0/8.7.3) with ESMTP id RAA24181 for ; Fri, 1 Jun 2001 17:34:39 -0300 (GMT) Message-ID: <3B17A8CB.96AB4E18@ksu.edu.sa> Date: Fri, 01 Jun 2001 17:38:03 +0300 From: Adel El-Azhary X-Mailer: Mozilla 4.76 [en] (Win95; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: counterpoise correction Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters: I am doing calculations on metal cation complexes using the gaussian program but not sure how to calculated the counterpoise correction. So any help is most appreciated. I am trying to do it first say for Mg2+(H2O). I know that the first two calculations need to be done for Mg2+(H2O) at its optimized geometry, in the first we zero out the charge on the metal cation and in the second we zero out the nuclear charge on water but I problem I am not sure about what is the third calculation which need to be done and how to calculated the counterpoise correction > from these three calculations. To make things clearer I included the data for these two calculations. Thank you very much in advance for the assistance. Best regards, Adel El-Azhary ========================================================= #p HF/6-31+g* massage test H2O HF Mg2+ 2 1 Mg 0.0 0.0 0.933354 o2 0.0 0.0 -1.003294 h3 0.0 0.770810 -1.586945 h4 0.0 -0.770810 -1.586945 1 nuc 0.0 --link1-- #p HF/6-31+g* massage test HF Mg2+ 2 1 Mg 0.0 0.0 0.933354 o2 0.0 0.0 -1.003294 h3 0.0 0.770810 -1.586945 h4 0.0 -0.770810 -1.586945 2 nuc 0.0 3 nuc 0.0 4 nuc 0.0 ====================================================== From chemistry-request@server.ccl.net Fri Jun 1 11:20:56 2001 Received: from hamilton.edu ([150.209.8.51]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51FKu522551 for ; Fri, 1 Jun 2001 11:20:56 -0400 Received: from [150.209.87.102] (Julius.hamilton.edu [150.209.87.102]) by hamilton.edu (8.9.3/8.9.3) with SMTP id LAA10874 for ; Fri, 1 Jun 2001 11:24:02 -0400 (EDT) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: Date: Fri, 1 Jun 2001 11:19:41 -0400 To: chemistry@ccl.net From: Steven Feldgus Subject: Looking for Pluton Hi, I used to have a copy of the old version of Pluton (the stand-alone), but I've since lost it. Now all I can find is Pluton-within-Platon, and there are some things with this new version that I don't like very much. The major problem is that printing to a postscript file does not give me the same image I had on the screen. Does anyone know where I can get a copy of the OLD Pluton... the one that I was so fond of. Thanks, Steve Feldgus Dept. of Chemistry Hamilton College From chemistry-request@server.ccl.net Fri Jun 1 11:34:23 2001 Received: from www.itc.univie.ac.at (IDENT:root@[131.130.39.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51FYM522801 for ; Fri, 1 Jun 2001 11:34:22 -0400 Received: from panda.itc.univie.ac.at (IDENT:root@panda [131.130.39.2]) by www.itc.univie.ac.at (8.11.0/8.11.0) with ESMTP id f51FSNB27843 for ; Fri, 1 Jun 2001 17:28:23 +0200 Received: from univie.ac.at (IDENT:silmar@localhost.localdomain [127.0.0.1]) by panda.itc.univie.ac.at (8.11.0/8.11.0) with ESMTP id f51FSIJ01724 for ; Fri, 1 Jun 2001 16:28:18 +0100 Sender: silmar@panda.itc.univie.ac.at Message-ID: <3B17B491.C8E07EAD@univie.ac.at> Date: Fri, 01 Jun 2001 16:28:17 +0100 From: Silmar Andrade do Monte Organization: Institute for theoretical chemistry X-Mailer: Mozilla 4.77 [en] (X11; U; Linux 2.2.16-22 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: Failure in conical optimization Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I am trying to optimize a conical intersection between the 2nd and 3rd MCSCF states, as i said in my last message. The strange thing is that, when i make the same running(with the same geometry), but without the keyword opt=conical, the MCSCF calculation converges without problems. However, when i perform exactly the same calculation, but using opt=conical(and of course nroot=3 as before) the MCSCF doesn't converge, even at the first trial geometry. Does anyone have an idea about the reason why this occurs? How to solve this problem? Thanks in advance, Silmar From chemistry-request@server.ccl.net Fri Jun 1 09:56:09 2001 Received: from mail-a.bcc.ac.uk ([144.82.100.21]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51Du9520903; Fri, 1 Jun 2001 09:56:09 -0400 Received: from dns (actually host oganov-jpb98.geol.ucl.ac.uk) by mail-a.bcc.ac.uk with SMTP (Mailer); Fri, 1 Jun 2001 14:56:27 +0100 Reply-To: "a.oganov" From: "Artem R. Oganov" To: chemistry Cc: chemistry-request Subject: CCL: Summary on electron density plotting programs Date: Fri, 1 Jun 2001 14:53:59 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear CCLers, Many thanks for replies. There is a number of programs that can plot electron density distributions. Among those are SURFER, AVS, VU, Molden, Gnuplot, Rasmol, gOpenMol, OpenDX. Below is a summary of replies. Artem R. Oganov ---------------------------------------------- Dear Dr. Oganov, I believe that you can use Rasmol (or Raswin for windows), that can be found at: http://www.bernstein-plus-sons.com/software/rasmol/#CodeAndBinaries You can vizualise the electron density in a "4D" scheme, using 3 dimensions for geometric points and a "fourth" dimension displayed by a color scale, named "temperature" by the rasmol program. See the example for electrostatic potential, that have positive and negative values, at: http://www.dqf.ufpe.br/~zaldini/agoa_esp.html I hope this help you. Cheers. Marcelo Zaldini Hernandes E-mail: zaldini@npd.ufpe.br ------------------------------------------------ Maybe molden works if you supply the correct input? http://www.caos.kun.nl/~schaft/molden/molden.html Regards, Mark Saeys http://lptnt01.rug.ac.be/chemical.engineering ------------------------------------------------- I think what you need is Molden: http://www.cmbi.kun.nl/~schaft/molden/molden.html best regards modest Modest von Korff ------------------------------------------------- Look at gopenmol. It reads a couple of different density formats, but if it doesn't support the one you have your data in, it is easy to make a small program (or script inside gopenmol) to do that for you. It makes very nice plots and has plenty of options. You will find it compiled for linux and windows. http://www.csc.fi/~laaksone/gopenmol/gopenmol.html Hope this helps, Atte atte.sillanpaa@oulu.fi ---------------------------------------------------- Molden is a good choice, as is gOpenMol, or OpenDX. -fred Frederick P. Arnold, Jr. NUIT, Northwestern U. f-arnold@northwestern.edu ----------------------------------------------------- Dear Artem, I use the program VU: http://www.cerca.umontreal.ca/vu/welcome.html It is freely available to universities, but they "usually ask for a contribution to its development of at least $100" (dixit their website). It runs on various UNIX platforms. The learning curve is a little steep (because it uses some relatively abstract concepts), but it is very powerful and flexible. It reads Gaussian "cube" files: Vu -i gaussian density.cube Guillaume Lamoureux ----------------------------------------------------- ----------------------------------------------------- Artem R. Oganov Department of Geological Sciences University College London Gower Street London WC1E 6BT tel: +44 (020)-7679-3344 fax: +44 (020)-7387-1612 email: a.oganov@ucl.ac.uk http://slamdunk.geol.ucl.ac.uk/~artem --------------------------------------------------- From chemistry-request@server.ccl.net Fri Jun 1 13:48:01 2001 Received: from post2.inre.asu.edu ([129.219.110.73]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51Hm0526295 for ; Fri, 1 Jun 2001 13:48:00 -0400 Received: from conversion.post2.inre.asu.edu by asu.edu (PMDF V6.0-24 #47347) id <0GE900F01IQU0K@asu.edu> for chemistry@ccl.net; Fri, 01 Jun 2001 10:47:18 -0700 (MST) Received: from webmail1.asu.edu (webmail1.asu.edu [129.219.10.21]) by asu.edu (PMDF V6.0-24 #47347) with ESMTP id <0GE900CUJIQURU@asu.edu> for chemistry@ccl.net; Fri, 01 Jun 2001 10:47:18 -0700 (MST) Received: (from nobody@localhost) by webmail1.asu.edu (8.9.3/8.9.3) id KAA20280 for chemistry@ccl.net; Fri, 01 Jun 2001 10:47:19 -0700 Date: Fri, 01 Jun 2001 10:47:19 -0700 (MST) From: Benjamin.Moritz@asu.edu Subject: Viewing Vibrational frequencies X-Originating-IP: 149.169.26.88 To: chemistry@ccl.net Message-id: <991417639.3b17d5275b564@webmail1.asu.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.3 Dear All, I am trying to find some freeware that could be used to view vibrational frequencies from a Gaussian checkpoint file. If anyone has any information I would gladly appreciate it. Thank You. Benjamin J. Moritz Arizona State University Department of Chemical & Materials Engineering From chemistry-request@server.ccl.net Fri Jun 1 18:50:30 2001 Received: from fulcrum.physbio.mssm.edu ([146.203.4.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f51MoU531608 for ; Fri, 1 Jun 2001 18:50:30 -0400 Received: from mezei (helo=localhost) by fulcrum.physbio.mssm.edu with local-esmtp (Exim 3.11 #1) id 155xkT-00Ssni-00 for CHEMISTRY@ccl.net; Fri, 01 Jun 2001 18:50:29 -0400 Date: Fri, 1 Jun 2001 18:50:29 -0400 From: Mihaly Mezei X-Sender: mezei@fulcrum.physbio.mssm.edu To: Computationl Chemistry List Subject: Mercury parameter query Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: Mihaly Mezei Greetings, I am looking for potential parameters for mercury bound to cystein (my web search offered me holistic medicine, but no potential parameters). Thanks in advance. Mihaly Mezei, Dept. of Physiology & Biophysics, Mount Sinai School of Medicine Voice: (212) 241-2186 Fax: (212) 860-3369| WWW (MSSM home): http:// adsr13.mssm.edu/domains/dept/facultyInfo.epl?objname=physbio&user=mezeim01 WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei