From chemistry-request@server.ccl.net Fri Jul 2 06:25:18 1999 Received: from mail.chemie.fu-berlin.de (root@mail.chemie.fu-berlin.de [160.45.24.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA13437 for ; Fri, 2 Jul 1999 06:25:17 -0400 Received: from ki1.chemie.fu-berlin.de([160.45.24.21]) (1416 bytes) by mail.chemie.fu-berlin.de via sendmail with P:smtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Fri, 2 Jul 1999 12:21:02 +0200 (CEST) (Smail-3.2.0.101 1997-Dec-17 #18 built 1999-Feb-17) Received: by ki1.chemie.fu-berlin.de (Smail3.2.0.98) from chemie.fu-berlin.de (160.45.24.178) with esmtp id ; Fri, 2 Jul 1999 12:21:01 +0200 (MEST) Sender: rabe@ccl.net Message-ID: <377C928C.1B83BD79@chemie.fu-berlin.de> Date: Fri, 02 Jul 1999 12:21:00 +0200 From: Bjoern Rabenstein Organization: Freie Universitaet Berlin, Germany X-Mailer: Mozilla 4.51 [en] (X11; U; Linux 2.2.9 i686) X-Accept-Language: de MIME-Version: 1.0 To: Computational Chemistry Mailing List Subject: Summary: compiling rasmol on Linux Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Thanks for all the hints. The best and most conclusive answer is the following: Don't use rasmol 2.6, use rasmol 2.7! (I was not aware that this version is already existing.) There are no problems to compile it with Linux 2.2.x/egcs. Get it from: ftp://ftp.bernstein-plus-sons.com/software/rasmol Cheers! -- __ \__\__ \ Bjoern Rabenstein * PhD student * Freie Universitaet Berlin __\___\__\_\ Inst. f. Kristallographie * Takustrasse 6 * D-14195 Berlin \ \ \ \\ [email] rabe@chemie.fu-berlin.de [phone] +49-30-838-3484 [WWW] http://userpage.chemie.fu-berlin.de/~rabe/ [fax] +49-30-838-3464 From chemistry-request@server.ccl.net Thu Jul 1 09:50:07 1999 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA03303 for ; Thu, 1 Jul 1999 09:50:07 -0400 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id JAA09532 for ; Thu, 1 Jul 1999 09:46:18 -0400 (EDT) Sender: desingh@mailbox.syr.edu Message-ID: <377B725C.45F9A5C2@syr.edu> Date: Thu, 01 Jul 1999 09:51:24 -0400 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: MOVIE Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I have been asked to make a movie (preferably in avi format) of a MD simulation for a high school program that we have. I am not quite sure how to go about doing this. Note .. all my MD simulation have been performed using CHARMM. Any help about methods or packages which can do this would be welcome. Regards Deepak. -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@server.ccl.net Fri Jul 2 09:19:11 1999 Received: from anne.chemie.unibas.ch (anne.chemie.unibas.ch [131.152.112.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA17841 for ; Fri, 2 Jul 1999 09:19:10 -0400 Received: by anne.chemie.unibas.ch (AIX 3.2/UCB 5.64/4.03) id AA15919; Fri, 2 Jul 1999 15:09:41 +0100 From: martin@anne.chemie.unibas.ch (Martin Spichty) Message-Id: <9907021409.AA15919@anne.chemie.unibas.ch> Subject: CCL:NT queueing : gambuild! To: chemistry@ccl.net Date: Fri, 2 Jul 1999 15:09:41 +0100 (NFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > > Dear CCLers, > > is there anybody who knows about or has something like a queueing system > for W95/98/NT, something that accepts jobs, stores them and executes > them one after another, like gNQS or others do in UNIX? > > Or, is there somebody who has ported Gamess to Linux so it works better > than in NT. The PCGamess page suggests to run it under Linux in the wine > emulator environment. > > To summarize, I look for queued execution of Gamess on PC. > -- > Andreas Goeller > hi andreas, have a look at the program gambuild of pablo wessig from the humboldt university, berlin: http://pro122lin.chemie.hu-berlin.de/wessig/software/ gambuild is a very nice interface to pc-gamess which makes job preparing, queuing and control very easy. gambuild works under win95 and winnt. you can download a trial version which expires after 30 days. martin ======================================================================== Martin Spichty Institute of Organic Chemistry Email: martin@anne.chemie.unibas.ch St. Johanns-Ring 19 Phone: 0041 61 267 11 57 CH-4056 Basel Fax: 0041 61 267 11 05 ======================================================================== From chemistry-request@server.ccl.net Fri Jul 2 11:10:06 1999 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA24332 for ; Fri, 2 Jul 1999 11:10:04 -0400 Received: from allserv.rug.ac.be (allserv.rug.ac.be [157.193.40.42]) by mserv.rug.ac.be (8.9.0/8.9.0) with ESMTP id RAA18946 for ; Fri, 2 Jul 1999 17:06:00 +0200 (MET DST) Received: from houston (houston.rug.ac.be [157.193.89.160]) by allserv.rug.ac.be (8.9.0/8.9.0) with SMTP id RAA18364 for ; Fri, 2 Jul 1999 17:05:59 +0200 (MET DST) Received: by localhost with Microsoft MAPI; Fri, 2 Jul 1999 17:06:19 +0200 Message-ID: <01BEC4AD.34534010.jeanluc.verschelde@rug.ac.be> From: Administrator To: "'chemistry@ccl.net'" Subject: autodock3 Date: Fri, 2 Jul 1999 17:06:18 +0200 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 20 TEXT Hi all, Autodock3 was successfully compiled on a DEC alpha with compiler cxx and -oldcxx option. Although, I receive a 'segmentation fault' message when program stops at docking parameter: DPF> move xk2A.pdbq . I appreciate any help. --------------------------------------------------------------------------------------------------------------------- Verschelde Jean-Luc Department of Medical Protein Research (VIB 09) and Department of Biochemistry, Faculty of Medicine, University Ghent, K.L. Ledeganckstraat 35 Ghent. Tel. 32 (9) 2645306 Fax. 32 (9) 2645279 E-mail: jeanluc.verschelde@rug.ac.be ---------------------------------------------------- From chemistry-request@server.ccl.net Fri Jul 2 12:55:52 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA25953 for ; Fri, 2 Jul 1999 12:55:50 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id MAA28047 for chemistry@ccl.net; Fri, 2 Jul 1999 12:51:43 -0400 (EDT) Date: Fri, 2 Jul 1999 12:51:43 -0400 (EDT) From: "E. Lewars" Message-Id: <199907021651.MAA28047@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: ACTIVATION E AND STABILITY: RESPONSES 1999 July 2 REPLIES TO QUESTION ON ACTIVATION ENERGY AND STABILITY Thanks very much to all (below) who responded to my question (below) E. Lewars ============== QUESTION: 1999 June 24 Hello, Does anyone know have some *experimental facts* for the relationship between ab initio (or DFT, or semiempirical) calculated activation enewrgies and stability? I mean simply the transition state energy minus the reactant energy, for formally unimolecular reactions, e.g. isomerizations, or decompositions. How high does the calculated barrier have to be for the compound to be isolable at room temperature, for example, from actual experience in the lab? Thanks E. Lewars ====================== ANSWERS: #1 Date: Thu, 24 Jun 1999 17:47:36 -0400 (EDT) To: "E. Lewars" Subject: Re: CCL:CALC ACTIVATION E AND STABILITY Hi, As in fact, I am modeling some system ivolving the isomerization and reactions. Depending on the syetems you are interested, the barrier varies from about 2 Kcal/mol to several decads Kcal/mol like 30 or 50. Of course this also depending on the methods you use. Usually HF overestimates the barrier(UMP2 for open shell too). While DFT (in general) underestimates the barrier ( however depending on what kind of DFTs you chose, hybrid DFT behave better than GGA and LSDA in many cases). There are lots of works about this topic, you may want to check in Chem. Phys. Lett., J. Phys. Chem. or J. Chem. Phys. or another European journals. Regards, Wei Quan Tian Univ. of Guelph > ====================== Date: Thu, 24 Jun 1999 17:49:08 -0400 (EDT) X-Sender: wtian@ccshst01 Another point for stability. DFT is better than HF for stability. Wei Quan Tian =============== #2 Date: Fri, 25 Jun 1999 01:31:39 +0200 (MET DST) To: "E. Lewars" Subject: Re: CCL:CALC ACTIVATION E AND STABILITY Dear Mr Lewars, I am very much interested in the answers you will to this question. Would summarize the responds you get or would it be possible to forward those mails which are adressed directly to you and not to CCl. Thank you very much for your efforts, Alexander ******************************************************************************* ("`-/")_.-'"``-._ Alexander Wittkopp (. . `) -._ )-;-,_() Institut fuer Organische Chemie (v_,)' _ )`-.\ ``- Georg-August Universitaet _;- _,-_/ / ((,' Tammannstrasse 2 ((,.-' ((,/ 37077 Goettingen Email: awittko@gwdg.de URL: http://www.gwdg.de/~awittko Germany Phone: +49-(0)551-393290 Fax: +49-(0)551-399475 "eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf cache-trashing." T. Nau ******************************************************************************* #3 Jun 25 Dr. Peter Burger (61) Re: CCL:CALC ACTIVATION E AND STABICommand: Read MessageMessage 5/5 from Dr. Peter Burger Jun 25 '99 at 9:37 am Subject: Re: CCL:CALC ACTIVATION E AND STABILITY To: elewars@alchemy.chem.utoronto.ca (E. Lewars) Hi, Concerning activation energies from DFT etc: simply the transition state energy minus the reactant energy - that's exactly, how it's done - entropic factors, however are not taken care of this way, but you can do that as well from a force calculation. We have one or two examples, where there was a good match between the experimental data and theory. Experimentally at RT, 25 kcal/mol is usually what one considers OK and gives you a half life of one day (unimolecular rxn). However, if required, experimental chemist can go down to the 15+ kcal/mol range, to isolate compounds, below this temperature things are getting more nasty, but it is possible, too, by instant freezing techniques and assuming that the compound is stable in the solid state. So just assume that you need in the range of some minutes to an hour to handle things and then use the Eyring equation to calculate the barrier at a given temperature! Clearly, I am referring here to preparative techniques rather than matrix isolation or gasphase studies. Best wishes Peter ------------------------------------------------------- Peter Burger University of Zuerich ============ From chemistry-request@server.ccl.net Fri Jul 2 14:25:18 1999 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA26925 for ; Fri, 2 Jul 1999 14:25:17 -0400 Received: from red5 (pc-ll.chem.ucla.edu [128.97.35.245]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with SMTP id LAA29679 for ; Fri, 2 Jul 1999 11:21:12 -0700 (PDT) Message-Id: <4.1.19990701101914.00dd11e0@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Fri, 02 Jul 1999 11:26:52 -0700 To: CCL From: Laurence Lavelle Subject: Summary: Neural Network User Group Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Thanks for responding. None commercial links are given below. >Date: Wed, 30 Jun 1999 12:53:36 -0700 >To: CCL >From: Laurence Lavelle >Subject: Neural Network User Group > >Any pointers to or information on a computational user group specializing in >'neural networks'. > >Thanks ___________________________________________________________________ The CIRB Biocomputing unit, where i'm working now, is one of these groups. They use NN to predict protein secondary structure, contact maps, disulfide bridges etc. For more details, have a look at our web site: http://www.biocomp.unibo.it -- Dr. Ivan Rossi - CompChem Consulting & CIRB Biocomputing Unit c/o MBE, Via della Grada 4/F, I-40122 Bologna, ITALY Phone (GSM): +39-0335-456177 Fax: +39-051-520257 (box 102) e-mail: ivan@biocomp.unibo.it Web: http://www.biocomp.unibo.it/ivan ___________________________________________________________________ Dear Laurence, ar for your request, please try Web: www.emsl.pnl.gov:2080/proj/neuron/neural/research.html#appl www.geocities.com/SiliconValley/Lab/9052/winnn.html Please, may I ask you to publish a summary of responses to your request. Best wishes. Petr Klan, UCL - Louvain-la-Neuve ________________________________________________________________ Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" From chemistry-request@server.ccl.net Fri Jul 2 15:23:32 1999 Received: from mgcct6.nci.nih.gov (mgcct6.nci.nih.gov [137.187.211.216]) by server.ccl.net (8.8.7/8.8.7) with SMTP id PAA27560 for ; Fri, 2 Jul 1999 15:23:32 -0400 Received: from helix.nih.gov (localhost [127.0.0.1]) by mgcct6.nci.nih.gov (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id QAA05932 for ; Fri, 2 Jul 1999 16:30:37 -0400 Sender: brunob@helix.nih.gov Message-ID: <377D216D.67EE87FD@helix.nih.gov> Date: Fri, 02 Jul 1999 16:30:37 -0400 From: Bruno Bienfait Organization: National Cancer Institute X-Mailer: Mozilla 4.6 [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Computer Chemistry List Subject: Announce: The Perl SDF Toolkit Content-Type: multipart/alternative; boundary="------------26B656369B719223FCBD9DA3" --------------26B656369B719223FCBD9DA3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers, I am making freely available my SDF toolkit, which I (and other people in my Lab) have found useful when working with SD files, especially large ones (such as the NCI Open Database). SDF or Structure Data File is a common file format developped by Molecular Design Limited to handle a list of molecular structures associated with properties. The purpose of this SDF toolkit is to provide functions to read and parse SDFs, filter, and add/remove properties. It can also read comma separated value (CSV) tables which contain new fields to be added to the SDF file. A typical application would be to add to an existing SD file calculated Log P values or biological data exported from a spreadsheet. The new SDF can thereafter be displayed with the new data fields with e.g. ChemFinder, the CACTVS system browser csbr, and probably many other programs. The SDF toolkit is written in Perl 5, a free, widely available, scripting language. One useful application (at least for me) that has been written with this toolkit: "add_prop_sdf". This script reads an SDF, adds properties from a comma separated values (CSV) file and prints out the new SDF file. Also of interest may be the script "select_sdf" which can be used to extract specific records from an SDF. The SDF_toolkit is freely available under the GNU public license. The toolkit can be downloaded, and more information found, at: http://cactus.cit.nih.gov/SDF_toolkit/ Bruno Bienfait -- [ Bruno Bienfait, Ph. D. Laboratory of Medicinal Chemistry ] [ National Cancer Institute ] [ Email : brunob@helix.nih.gov National Institutes of Health ] [ Phone : (301) 402-3111 Building 37, Room 5B20 ] [ Fax : (301) 496-5839 Bethesda Maryland 20892 , USA ] [ WWW : http://www.brunob.org ] --------------26B656369B719223FCBD9DA3 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit

Dear CCL'ers,

I am making freely available my SDF toolkit, which I (and other
people in my Lab) have found useful when working with SD files,
especially large ones (such as the NCI Open Database).

SDF or Structure Data File is a common file format developped by
Molecular Design Limited to handle a list of molecular structures
associated with properties.

The purpose of this SDF toolkit is to provide functions to read and parse
SDFs, filter, and add/remove properties.  It can also read comma separated
value (CSV) tables which contain new fields to be added to the SDF file.  
A typical application would be to add to an existing SD file calculated
Log P values or biological data exported from a spreadsheet.  The new SDF
can thereafter be displayed with the new data fields with e.g. ChemFinder,
the CACTVS system browser csbr, and probably many other programs.

The SDF toolkit is written in Perl 5, a free, widely available, scripting
language.

One useful application (at least for me) that has been written with this
toolkit: "add_prop_sdf".  This script reads an SDF, adds properties from a
comma separated values (CSV) file and prints out the new SDF file. Also of
interest may be the script "select_sdf" which can be used to extract
specific records from an SDF.

The SDF_toolkit is freely available under the GNU public license.

The toolkit can be downloaded, and more information found, at:

http://cactus.cit.nih.gov/SDF_toolkit/



Bruno Bienfait

-- 
[ Bruno Bienfait, Ph. D.            Laboratory of Medicinal Chemistry ]
[                                   National Cancer Institute         ]
[ Email : brunob@helix.nih.gov      National Institutes of Health     ]
[ Phone : (301) 402-3111            Building 37, Room 5B20            ]
[ Fax   : (301) 496-5839            Bethesda Maryland 20892 , USA     ]
[ WWW   : http://www.brunob.org                                       ]

--------------26B656369B719223FCBD9DA3-- From chemistry-request@server.ccl.net Fri Jul 2 15:43:58 1999 Received: from mgcct6.nci.nih.gov (mgcct6.nci.nih.gov [137.187.211.216]) by server.ccl.net (8.8.7/8.8.7) with SMTP id PAA27745 for ; Fri, 2 Jul 1999 15:43:58 -0400 Received: from helix.nih.gov (localhost [127.0.0.1]) by mgcct6.nci.nih.gov (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id QAA05951; Fri, 2 Jul 1999 16:51:04 -0400 Sender: brunob@helix.nih.gov Message-ID: <377D2638.EB0E0DF7@helix.nih.gov> Date: Fri, 02 Jul 1999 16:51:04 -0400 From: Bruno Bienfait Organization: National Cancer Institute X-Mailer: Mozilla 4.6 [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Administrator , Computer Chemistry List Subject: Re: CCL:autodock3 References: <01BEC4AD.34534010.jeanluc.verschelde@rug.ac.be> Content-Type: multipart/alternative; boundary="------------28AF82607A2F699A7FF5FE63" --------------28AF82607A2F699A7FF5FE63 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Administrator wrote: > Hi all, > > Autodock3 was successfully compiled on a DEC alpha with compiler cxx and -oldcxx option. > Although, I receive a 'segmentation fault' message when program stops at docking parameter: > DPF> move xk2A.pdbq . > > I appreciate any help. > > > The problem you encountered seems to be quite similar to the one I encountered on Linux (the program stops at the same place). The cause might be the same : insufficient stack space. I would like to suggest to make a few changes to the source code, as I described previously on this list: " The readPDBQ() function allocates multidimensional arrays on the stack. The easiest solution is to patch the source code by changing the declaration type for these arrays. For example, the line readPDBQ.cc:82 char record[ MAX_RECORDS ][ LINE_LEN ]; can be patched to : static char record[ MAX_RECORDS ][ LINE_LEN ]; . I have applied such a change to each local array declaration in readPDBQ.cc. The static keyword tells the compiler to allocates the local variables in the heap (permanent storage) and not on the stack (transient storage). This is not a problem here because this function is called only once. Also, beside crash suppression, this patch provides automatic initialization of the local variable "Rec_atomnumber" in the function readPDBQ, which otherwise would be used unitialized (i.e. might contain random data). The same patch procedure should be applied to the file analysis.cc to avoid crashing during analysis. " Hopes this can help, Bruno -- [ Bruno Bienfait, Ph. D. Laboratory of Medicinal Chemistry ] [ National Cancer Institute ] [ Email : brunob@helix.nih.gov National Institutes of Health ] [ Phone : (301) 402-3111 Building 37, Room 5B20 ] [ Fax : (301) 496-5839 Bethesda Maryland 20892 , USA ] [ WWW : http://www.brunob.org ] --------------28AF82607A2F699A7FF5FE63 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Administrator wrote:

Hi all,
        Autodock3 was successfully compiled on a DEC alpha with compiler cxx and -oldcxx option.
        Although, I receive a 'segmentation fault' message when program stops at docking parameter:
                DPF> move   xk2A.pdbq    .
        I appreciate any help.

The problem you encountered seems to be quite similar to the one I encountered on Linux (the program stops at the same place). The cause might be the same : insufficient stack space. I would like to suggest to make a few changes to the source code, as I described previously on this list:

"
The readPDBQ() function allocates multidimensional arrays on the stack. The easiest solution is to patch
the source code by changing the declaration type for these arrays. For example, the line readPDBQ.cc:82

char record[ MAX_RECORDS ][ LINE_LEN ];

can be patched to :

static char record[ MAX_RECORDS ][ LINE_LEN ];

. I have applied such a change to each local array declaration in readPDBQ.cc. The static keyword tells the compiler to allocates the local variables in the heap
(permanent storage) and not on the stack (transient storage). This is not a problem here because this function is called only once. Also, beside crash suppression,
this patch provides automatic initialization of the local variable "Rec_atomnumber" in the function readPDBQ, which otherwise would be used unitialized (i.e. might
contain random data).

The same patch procedure should be applied to the file analysis.cc to avoid crashing during analysis.
"

Hopes this can help,

Bruno

-- 
[ Bruno Bienfait, Ph. D.            Laboratory of Medicinal Chemistry ]
[                                   National Cancer Institute         ]
[ Email : brunob@helix.nih.gov      National Institutes of Health     ]
[ Phone : (301) 402-3111            Building 37, Room 5B20            ]
[ Fax   : (301) 496-5839            Bethesda Maryland 20892 , USA     ]
[ WWW   : http://www.brunob.org                                       ]

--------------28AF82607A2F699A7FF5FE63-- From chemistry-request@server.ccl.net Fri Jul 2 16:24:28 1999 Received: from celeste.INS.CWRU.Edu (root@celeste.INS.CWRU.Edu [129.22.8.214]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA28213 for ; Fri, 2 Jul 1999 16:24:28 -0400 Received: from raman2.cwru.edu (chem51374.CHEM.CWRU.Edu [129.22.200.174]) by celeste.INS.CWRU.Edu with SMTP (8.8.8+cwru/CWRU-3.6) id QAA26411; Fri, 2 Jul 1999 16:20:22 -0400 (EDT) (from hxt10@po.cwru.edu for ) Message-ID: <000b01bec4d0$ccea4760$aec81681@cwru.edu> From: "Gavin Tsai" To: Subject: Symmetry Date: Fri, 2 Jul 1999 16:21:07 -0500 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0007_01BEC4A6.E3B8B1E0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 This is a multi-part message in MIME format. ------=_NextPart_000_0007_01BEC4A6.E3B8B1E0 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0008_01BEC4A6.E3B8B1E0" ------=_NextPart_001_0008_01BEC4A6.E3B8B1E0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, This is a question related to symmetry... Is there any free source code which can be used to determinate the = molecule, orbital, and/or vibration symmetry?=20 I will summarize this question. Thanks! Gavin Tsai ------=_NextPart_001_0008_01BEC4A6.E3B8B1E0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi,

This is a question related to=20 symmetry...

Is there any free source code which can be = used to=20 determinate the molecule, orbital, and/or vibration symmetry? =

I will summarize this question. = Thanks!

Gavin Tsai

------=_NextPart_001_0008_01BEC4A6.E3B8B1E0-- ------=_NextPart_000_0007_01BEC4A6.E3B8B1E0 Content-Type: text/x-vcard; name="Hui-Hsu (Gavin) Tsai.vcf" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="Hui-Hsu (Gavin) Tsai.vcf" BEGIN:VCARD VERSION:2.1 N:Tsai;Hui-Hsu (Gavin) FN:Hui-Hsu (Gavin) Tsai NICKNAME:Gavin ORG:CWRU, Chemistry Department TITLE:Ph.D. Candidate NOTE;ENCODING=3DQUOTED-PRINTABLE:Do molecules calculate the chemical = reaction laws before they decide=3D0D=3D0Aho=3D w to react to each others?=3D0D=3D0A TEL;HOME;VOICE:216-229-5913 ADR;HOME:;;2416 Derbyshire Road;Cleveland;OH;44106;USA LABEL;HOME;ENCODING=3DQUOTED-PRINTABLE:2416 Derbyshire = Road=3D0D=3D0ACleveland, OH 44106=3D0D=3D0AUSA X-WAB-GENDER:2 EMAIL;PREF;INTERNET:hxt10@po.cwru.edu REV:19990702T212107Z END:VCARD ------=_NextPart_000_0007_01BEC4A6.E3B8B1E0--