From owner-chemistry@ccl.net Mon Nov 28 01:45:00 2005 From: "Schrodinger Announcements announce_-_schrodinger.com" To: CCL Subject: CCL: Schrodinger Fall Webinars Message-Id: <-30084-051128014046-3924-mPaOqJp7fVO88Aub2xF8Lw#server.ccl.net> X-Original-From: "Schrodinger Announcements" Sent to CCL by: "Schrodinger Announcements" [announce[A]schrodinger.com] Schrodinger is pleased to formally announce the schedule for the second half of our fall 2005 webcast seminar series. Presented by Schrodinger product managers and applications scientists, the seminars will cover a wide variety of topics including software development, methodology, applications, and usage. The schedule is given below. To learn more, and to see the full abstracts, please visit our website at: http://www.schrodinger.com/SeminarCenter.php?mID=8&sID=53&cID=0 Date/Time Seminar --------- ------------------------------------------------------------ 11/29/2005 Schrodinger Induced Fit Docking: 10 AM EST Methodology and results Presented by Woody Sherman, Ph.D. Schrodinger Applications Scientist 12/1/2005 Phase: A new engine for pharmacophore 10 AM EST perception, QSAR model development, and 3D database screening Presented by Steve Dixon, Ph.D. Phase Product Manager 12/6/2005 Python scripting within Maestro: 1 PM EST An introductory workshop Presented by Woody Sherman, Ph.D. Schrodinger Applications Scientist 12/8/2005 Combinatorial docking with CombiGlide: 1 PM EST Methodology and results Presented by Leah Frye, Ph.D. CombiGlide Product Manager 12/15/2005 QM-Polarized Ligand Docking: 10 AM EST Methodology and results Presented by Woody Sherman, Ph.D. Schrodinger Applications Scientist The seminars will run for approximately one hour, including time for questions and answers. The number of connections is limited, so please register early at http://www.schrodinger.com/Fall2005Webinars.html to ensure your participation. Sincerely, Mike Campbell Schrodinger Seminar Coordinator From owner-chemistry@ccl.net Mon Nov 28 02:42:01 2005 From: "change weng change.weng]^[gmail.com" To: CCL Subject: CCL:G: Kohn-Sham potentials Message-Id: <-30085-051128015905-14534-rgokCy6qk9nOzs6DEntUKg-,-server.ccl.net> X-Original-From: change weng Content-Type: multipart/alternative; boundary="----=_Part_55799_32079479.1133150868759" Date: Sun, 27 Nov 2005 21:07:48 -0700 MIME-Version: 1.0 Sent to CCL by: change weng [change.weng%%gmail.com] ------=_Part_55799_32079479.1133150868759 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear CCLers, I am wondering if Gaussian could print out Kohn-Sham potentials on the same grid that the program uses for total electron density. Thanks, Chang'e ------=_Part_55799_32079479.1133150868759 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear CCLers,
 
I am wondering if Gaussian could print out Kohn-Sham potentials on the= same grid that the program uses for total electron density.
 
Thanks,
 
Chang'e
 
------=_Part_55799_32079479.1133150868759-- From owner-chemistry@ccl.net Mon Nov 28 03:17:01 2005 From: "Vladimir V. Zernov VZernov**asinex.com" To: CCL Subject: CCL: STRUCTURES TO SMILES Message-Id: <-30086-051128022702-25269-8pF/qKXZfvpkajLefYGJIg^_^server.ccl.net> X-Original-From: "Vladimir V. Zernov" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="koi8-r" Date: Mon, 28 Nov 2005 09:49:53 +0300 MIME-Version: 1.0 Sent to CCL by: "Vladimir V. Zernov" [VZernov:-:asinex.com] See http://frowns.sourceforge.net/examples/example4.py specifically and http://frowns.sourceforge.net/ in general Install Python and have with above-mentioned example batch MOL/SDF -> SMILES convering Best, Vladimir -----Original Message----- > From: ragubalaji n ragubalaji_._gmail.com [mailto:owner-chemistry _ ccl.net] Sent: Friday, November 25, 2005 7:01 PM To: Vladimir V. Zernov Subject: CCL: STRUCTURES TO SMILES Sent to CCL by: "ragubalaji n" [ragubalaji::gmail.com] Hi all, I am looking for tool where SMILES strings can be generated from structures or connectivity tables. Could anybody tell me where I can find it? Thank you very much. ragu Bangalore ragubalaji[#]gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Nov 28 03:52:00 2005 From: "Rajarshi Guha rxg218^psu.edu" To: CCL Subject: CCL: Structures or connectivity tables toSMILES Message-Id: <-30087-051128012858-3052-adt7VlczUyYyJAHbkK4vKw]~[server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Sun, 27 Nov 2005 23:57:26 -0500 Mime-Version: 1.0 Sent to CCL by: Rajarshi Guha [rxg218/./psu.edu] On Sun, 2005-11-27 at 23:28 -0500, kalpana krishnaswami kkalpana|-| vsnl.net wrote: > Sent to CCL by: "kalpana krishnaswami" [kkalpana ~~ vsnl.net] > I need a method to generate SMILES strings for a large number of > structures. Does anyone know a way of doing this. Either a stand > alone program that would read a text file(eg, SD file) or a class or > component that we could access programatically that would work. I > would appreciate any help. The CDK (http://almost.cubic.uni-koeln.de/cdk/) can read in an SDF and generate the SMILES. ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Heisenberg may have slept here... From owner-chemistry@ccl.net Mon Nov 28 04:27:00 2005 From: "sri ram sri.boppana(-)gmail.com" To: CCL Subject: CCL: Structures or connectivity tables toSMILES Message-Id: <-30088-051128023610-25910-rzScLnB16JK1ng4xaeSNwg!^!server.ccl.net> X-Original-From: sri ram Content-Type: multipart/alternative; boundary="----=_Part_39222_7870037.1133159552398" Date: Mon, 28 Nov 2005 12:02:32 +0530 MIME-Version: 1.0 Sent to CCL by: sri ram [sri.boppana^^gmail.com] ------=_Part_39222_7870037.1133159552398 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline May be this may gives some idea. even i am intersted in generate SMILES strings I would appreciate any help. http://openbabel.sourceforge.net/ On 11/28/05, kalpana krishnaswami kkalpana|-|vsnl.net < owner-chemistry]-[ccl.net> wrote: > > Sent to CCL by: "kalpana krishnaswami" [kkalpana ~~ vsnl.net] > I need a method to generate SMILES strings for a large number of > structures. Does anyone know a way of doing this. Either a stand alone > program that would read a text file(eg, SD file) or a class or componen= t > that we could access programatically that would work. I would appreciate > any help. > > Regards > Kalpana > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > -- ram ------=_Part_39222_7870037.1133159552398 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline May be this may gives some idea. even i am intersted in generate SMILES str= ings
I would appreciate any help.

http://openbabel.sourceforge.= net/




On 11/28/05, kalpana krishnaswami kkalpana|-|vsnl.net <owner-chemistry]-[ccl.net> wrote: Sent to CCL by: "kalpana  krishnaswami" [kkalpana ~~ vsnl.net]
I need a method to generate SMILES strings for a large number of structures.  Does anyone know a way of doing this.  Either a stand alone program that would  read a text file(eg, SD file)  or a class or component that we could access programatically that would work.  I would appreciate any help.

Regards
Kalpana
=


-=3D This is automatically added to each message by the mailing= script =3D-
To recover the email address of the author of the message, = please change l= ook up the X-Original-From: line in the mail header.

E-mail to subsc= ribers: CHEMISTRY]-[ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST]-[ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl= _message

Subscribe/Unsubscribe:
     = ; 

Before posting chec= k wait time for next message at: http://www.= ccl.net

Job advertisements: http://www.ccl.net/jobs

If your mail bounces from CCL with 5.7.1= error, check:
      http://www.ccl.net/spammers.txt

-+-+-+-+-= +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+






--
ram ------=_Part_39222_7870037.1133159552398-- From owner-chemistry@ccl.net Mon Nov 28 05:01:00 2005 From: "Andreas Klamt klamt-#-cosmologic.de" To: CCL Subject: CCL: How to calculate the solvation enthalpy Message-Id: <-30089-051128025643-6817-OUT/MN3pEjiQzPdF+i/wdA _ server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Date: Mon, 28 Nov 2005 07:50:14 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt:-:cosmologic.de] Dear Hugo,

for splitting delta_G into delta_H and -Tdelta_S you need a thermodynamic method. Out COSMOtherm program is able to do so. Please note that COSMOtherm (i.e. my COSMO-RS ethod) is a statistical thermodynamics method based on COSMO calculations.

For further details see our home page or my book "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Elsevier 2005

Andreas

Hugo Martiniano hugomartiniano_-_sapo.pt wrote:
Sent to CCL by: "Hugo Martiniano" [hugomartiniano(0)sapo.pt]
This is a multi-part message in MIME format.

------=_NextPart_000_0001_01C5F2E5.C2AAE760
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: 7bit

Hello
 
I want to calculate solvation enthalpies for some molecules using PCM,
but these methods calculate Gibbs energies and not enthalpies.
Is there a straightforward method to calculate the enthalpy from the
Gibbs energy that the PCM methods produce?
If not does anyone have any suggestions on how to do this?
 
Thank you,
Hugo

------=_NextPart_000_0001_01C5F2E5.C2AAE760
Content-Type: text/html;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

<html xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns=3D"http://www.w3.org/TR/REC-html40">

<head>
<META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; =
charset=3Dus-ascii">


<meta name=3DProgId content=3DWord.Document>
<meta name=3DGenerator content=3D"Microsoft Word 10">
<meta name=3DOriginator content=3D"Microsoft Word 10">
<link rel=3DFile-List href=3D"cid:filelist.xml],[01C5F2E5.C1074980">
<!--[if gte mso 9]><xml>
 <o:OfficeDocumentSettings>
  <o:DoNotRelyOnCSS/>
 </o:OfficeDocumentSettings>
</xml><![endif]--><!--[if gte mso 9]><xml>
 <w:WordDocument>
  <w:SpellingState>Clean</w:SpellingState>
  <w:GrammarState>Clean</w:GrammarState>
  <w:DocumentKind>DocumentEmail</w:DocumentKind>
  <w:HyphenationZone>21</w:HyphenationZone>
  <w:EnvelopeVis/>
  <w:Compatibility>
   <w:BreakWrappedTables/>
   <w:SnapToGridInCell/>
   <w:WrapTextWithPunct/>
   <w:UseAsianBreakRules/>
  </w:Compatibility>
  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
 </w:WordDocument>
</xml><![endif]-->
<style>
<!--
 /* Style Definitions */
 p.MsoNormal, li.MsoNormal, div.MsoNormal
	{mso-style-parent:"";
	margin:0cm;
	margin-bottom:.0001pt;
	mso-pagination:widow-orphan;
	font-size:12.0pt;
	font-family:"Times New Roman";
	mso-fareast-font-family:"Times New Roman";}
a:link, span.MsoHyperlink
	{color:blue;
	text-decoration:underline;
	text-underline:single;}
a:visited, span.MsoHyperlinkFollowed
	{color:purple;
	text-decoration:underline;
	text-underline:single;}
span.EmailStyle18
	{mso-style-type:personal-compose;
	mso-style-noshow:yes;
	mso-ansi-font-size:10.0pt;
	mso-bidi-font-size:10.0pt;
	font-family:Arial;
	mso-ascii-font-family:Arial;
	mso-hansi-font-family:Arial;
	mso-bidi-font-family:Arial;
	color:windowtext;}
span.SpellE
	{mso-style-name:"";
	mso-spl-e:yes;}
span.GramE
	{mso-style-name:"";
	mso-gram-e:yes;}
],[page Section1
	{size:595.3pt 841.9pt;
	margin:70.85pt 3.0cm 70.85pt 3.0cm;
	mso-header-margin:35.4pt;
	mso-footer-margin:35.4pt;
	mso-paper-source:0;}
div.Section1
	{page:Section1;}
-->
</style>
<!--[if gte mso 10]>
<style>
 /* Style Definitions */=20
 table.MsoNormalTable
	{mso-style-name:"Table Normal";
	mso-tstyle-rowband-size:0;
	mso-tstyle-colband-size:0;
	mso-style-noshow:yes;
	mso-style-parent:"";
	mso-padding-alt:0cm 5.4pt 0cm 5.4pt;
	mso-para-margin:0cm;
	mso-para-margin-bottom:.0001pt;
	mso-pagination:widow-orphan;
	font-size:10.0pt;
	font-family:"Times New Roman";}
table.MsoTableSimple1
	{mso-style-name:"Table Simple 1";
	mso-tstyle-rowband-size:0;
	mso-tstyle-colband-size:0;
	border-top:solid black 1.5pt;
	border-left:none;
	border-bottom:solid black 1.5pt;
	border-right:none;
	mso-padding-alt:0cm 5.4pt 0cm 5.4pt;
	mso-para-margin:0cm;
	mso-para-margin-bottom:.0001pt;
	mso-pagination:widow-orphan;
	mso-hyphenate:none;
	font-size:10.0pt;
	font-family:"Times New Roman";}
table.MsoTableSimple1FirstRow
	{mso-style-name:"Table Simple 1";
	mso-table-condition:first-row;
	mso-tstyle-border-top:1.5pt solid black;
	mso-tstyle-border-left:cell-none;
	mso-tstyle-border-bottom:.5pt solid black;
	mso-tstyle-border-right:cell-none;
	mso-tstyle-diagonal-down:cell-none;
	mso-tstyle-diagonal-up:cell-none;
	mso-tstyle-border-insideh:cell-none;
	mso-tstyle-border-insidev:cell-none;
	mso-ansi-font-weight:bold;}
table.MsoTableSimple1LastRow
	{mso-style-name:"Table Simple 1";
	mso-table-condition:last-row;
	mso-tstyle-border-top:cell-none;
	mso-tstyle-border-left:cell-none;
	mso-tstyle-border-bottom:1.5pt solid black;
	mso-tstyle-border-right:cell-none;
	mso-tstyle-diagonal-down:cell-none;
	mso-tstyle-diagonal-up:cell-none;
	mso-tstyle-border-insideh:cell-none;
	mso-tstyle-border-insidev:cell-none;}
</style>
<![endif]-->
</head>

<body lang=3DPT link=3Dblue vlink=3Dpurple =
style=3D'tab-interval:35.4pt'>

<div class=3DSection1>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Hello<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>I want to calculate =
<span
class=3DSpellE>solvation</span> enthalpies for some molecules using PCM, =
but
these methods calculate Gibbs energies and not =
enthalpies.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Is there a =
straightforward
method to calculate the enthalpy from the Gibbs energy that the PCM =
methods
produce?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>If not does anyone =
have any suggestions
on how to do this?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'><o:p>&nbsp;</o:p></span=
  
</font></p>
    

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Thank =
you,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Hugo<o:p></o:p></span><=
/font></p>

</div>

</body>

</html>

------=_NextPart_000_0001_01C5F2E5.C2AAE760--E-mail to subscribers: CHEMISTRY/a\ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml

Before posting check wait time for next message at: http://www.ccl.net

Job advertisements: http://www.ccl.net/jobshttp://www.ccl.net/spammers.txt



-- 
-----------------------------------------------------------------------------
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
e-mail: klamt/a\cosmologic.de
web:    www.cosmologic.de
-----------------------------------------------------------------------------
COSMOlogic
       Your Competent Partner for
       Computational Chemistry and Fluid Thermodynamics
-----------------------------------------------------------------------------
From owner-chemistry@ccl.net Mon Nov 28 06:34:00 2005 From: "Pierre Archirel pierre.archirel_+_lcp.u-psud.fr" To: CCL Subject: CCL: Solvation Enthalpy with PCM Message-Id: <-30090-051128063125-16931-ADPZSnZBydNLOQx1ls+izg-.-server.ccl.net> X-Original-From: "Pierre Archirel" Sent to CCL by: "Pierre Archirel" [pierre.archirel---lcp.u-psud.fr] This is an answer to H. Martiniano: The question you address has been clearly discussed by Karplus: B. Roux, H.A. Yu, M. Karplus, J. Phys. Chem. 94 (1990) p. 4683. and can be answered qualitatively aith the help of the Born formula, giving the solvation FREE ENERGY of a spherical ion: DGsolv=-(q2/2R)(1-1/eps) where q is the charge, R the radius of the ion and eps the dielectric constant of the solvent. Now the solvation ENTHALPY requires the derivative of G with respect to temperature: DHsolv=DGsolv+T(dDGsolv/dT). This derivative has two terms: 1- an easy term with deps/dT, which is small and well known, at least for water. 2- a very difficult term with dR/dT, namely the variation of the cavity radius with temperature. Karplus gives an evaluation for Cl- in water and shows it is large. In principle it can be evaluated in molecular simulations, looking for the variation of the maximum of the solute-solvent radial distribution function g(r) with temperature. This seems impossible, due to the convergence requirement. Maybe other collegues will have other comments. P. Archirel, LCP, Orsay, France From owner-chemistry@ccl.net Mon Nov 28 09:50:01 2005 From: "Szabolcs Csepregi scsepregi\a/chemaxon.com" To: CCL Subject: CCL: Structures or connectivity tables toSMILES Message-Id: <-30091-051128094441-4720-61ExEcgEI6Yy2M6+alOZKA{}server.ccl.net> X-Original-From: Szabolcs Csepregi Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 28 Nov 2005 15:01:48 +0100 MIME-Version: 1.0 Sent to CCL by: Szabolcs Csepregi [scsepregi#chemaxon.com] molconvert from the Marvin package can do that: http://www.chemaxon.com/marvin/doc/user/molconvert.html To use it, the simplest way is to install the Marvin beans package. Molconvert, MarvinSketch and MarvinView are free to use if you don't build an application around them. Furthermore, these are free for academia, even if used as an integrated part of a larger application. Best regards, Szabolcs -- Szabolcs Csepregi, PhD Cheminformatics Scientist, ChemAxon Ltd. http://www.chemaxon.com Skype: szabolcs.csepregi Tel: +36 1 3878564 Cell: +36 20 4219863 Fax: +36 1 4532659 kalpana krishnaswami kkalpana|-|vsnl.net wrote: >Sent to CCL by: "kalpana krishnaswami" [kkalpana ~~ vsnl.net] >I need a method to generate SMILES strings for a large number of structures. Does anyone know a way of doing this. Either a stand alone program that would read a text file(eg, SD file) or a class or component that we could access programatically that would work. I would appreciate any help. > >Regards >Kalpana > > From owner-chemistry@ccl.net Mon Nov 28 10:34:00 2005 From: "Zhao Yuan ccl a mail.sioc.ac.cn" To: CCL Subject: CCL: [geoff%geoffhutchison.net: [OpenBabel-Announce] ANNOUNCE: Open Babel 2.0 Released] Message-Id: <-30092-051128083933-26378-catw9aTUP0kWN1lUUJS1sg%server.ccl.net> X-Original-From: "Zhao Yuan" Content-Type: Multipart/Alternative; boundary="------------Boundary-00=_993OQL80000000000000" Date: Mon, 28 Nov 2005 21:39:09 +0800 MIME-Version: 1.0 Sent to CCL by: "Zhao Yuan" [ccl###mail.sioc.ac.cn] --------------Boundary-00=_993OQL80000000000000 Content-Type: Text/Plain; charset="gb2312" Content-Transfer-Encoding: quoted-printable When I run Open Babel 2.0(windows version) command line in DOS windows,= =20 it popped up a window with the warning "iconv.dll not found". I wondered = how to solve this problem. Thanks!=0D =0D Steven=0D =0D -------Original Message-------=0D =0D > From: Eugen Leitl eugen::leitl.org=0D Date: 11/27/05 19:02:21=0D To: Wang, Renxiao =0D Subject: CCL: [geoff|,|geoffhutchison.net: [OpenBabel-Announce] ANNOUNCE: O= pen Babel 2.0 Released]=0D =0D Sent to CCL by: Eugen Leitl [eugen++leitl.org]=0D ----- Forwarded message from Geoffrey Hutchison -----=0D =0D > From: Geoffrey Hutchison =0D Date: Sat, 26 Nov 2005 20:12:53 -0500=0D To: OpenBabel discussion list = =0D Subject: [OpenBabel-Announce] ANNOUNCE: Open Babel 2.0 Released=0D X-Mailer: Apple Mail (2.746.2)=0D =0D =0D I'm extremely proud to announce the release of Open Babel 2.0.0, the=0D latest stable version of the free chemistry file translation program=0D and chemistry software library. This release marks the fourth=0D "birthday" of the Open Babel project and a milestone for a stable,=0D flexible interface for developers and users alike.=0D =0D OpenBabel is a project designed to pick up where Babel left off, as a=0D cross-platform program and library designed to interconvert between=0D many file formats used in molecular modeling, computational chemistry=0D and related areas.=0D =0D Highlights of the 2.0 release include a new conversion framework=0D making it easier to develop new translators, dramatically improved=0D support for merging, splitting, and batch conversion, a framework for=0D molecular fingerprints, similarity searching, a fast molecular=0D database format, support for Perl and Python scripting "wrappers,"=0D automatic support for reading .gz (gzip) compressed files, support=0D for the new IUPAC/NIST InChI identifiers and more.=0D =0D What's new? See the release notes at:=0D http://openbabel.sourceforge.net/RELEASE.shtml=0D =0D To download, see:=0D http://prdownloads.sourceforge.net/openbabel/openbabel-2.0.0.tar.gz=0D =0D For more information, see the project website at:=0D http://openbabel.sourceforge.net/=0D =0D Many thanks to all the contributors to Open Babel. Particular thanks=0D go to (in no particular order) Jean Br?fort, Nick England, David=0D Hoekman, Elmar Krieger, Christian Laggner, Chris Morley, and Chris=0D Swain for helping to get this release out the door.=0D =0D Cheers,=0D -Geoff=0D =0D -------------------------------------------------------=0D This SF.net email is sponsored by: Splunk Inc. Do you grep through log fi= les=0D for problems? Stop! Download the new AJAX search engine that makes=0D searching your log files as easy as surfing the web. DOWNLOAD SPLUNK!=0D http://ads.osdn.com/?ad_idv37&alloc_id=16865&op=3Dclick=0D _______________________________________________=0D OpenBabel-Announce mailing list=0D OpenBabel-Announce-.-lists.sourceforge.net=0D https://lists.sourceforge.net/lists/listinfo/openbabel-announce=0D =0D ----- End forwarded message -----=0D --=0D Eugen* Leitl leitl=0D ______________________________________________________________=0D ICBM: 48.07100, 11.36820 http://www.leitl.org=0D 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE=0D =0D =0D =0D -=3D This is automatically added to each message by the mailing script =3D= -=0D=0D=0D=0D =0D=0D=0D =0D=0D=0D =0D Subscribe/Unsubscribe:=0D=0D =0D=0D =0D Job advertisements: http://www.ccl.net/jobs=0D =0D=0D=0D =0D=0D =0D =0D =20 --------------Boundary-00=_993OQL80000000000000 Content-Type: Text/HTML; charset="gb2312" Content-Transfer-Encoding: quoted-printable
  When I run Open Babel 2.0(windows version) command line in DO= S windows,  it popped up a window with the warning "iconv.dll not fo= und". I wondered how to  solve this problem. Thanks!
 
Steven
 
-------Original Message-------
 
Date: 11/27/05 19:= 02:21
Subject: CCL: [geo= ff|,|geoffhutchison.net: [OpenBabel-Announce] ANNOUNCE: Open Babel 2.0 Rele= ased]
 
Sent to CCL by: Eugen Leitl [eugen++leitl.org]
----- Forwarded message from Geoffrey Hutchison <geoff-.-geoffhut= chison.net> -----
 
> From: Geoffrey Hutchison <geoff-.-geoffhutchison.net>
Date: Sat, 26 Nov 2005 20:12:53 -0500
To: OpenBabel discussion list <openbabel-discuss-.-lists.sourcefo= rge.net>
Subject: [OpenBabel-Announce] ANNOUNCE: Open Babel 2.0 Released
X-Mailer: Apple Mail (2.746.2)
 
 
I'm extremely proud to announce the release of Open Babel 2.0.0, the=
latest stable version of the free chemistry file translation program=
and chemistry software library. This release marks the fourth
"birthday" of the Open Babel project and a milestone for a stable,
flexible interface for developers and users alike.
 
OpenBabel is a project designed to pick up where Babel left off, as = a
cross-platform program and library designed to interconvert between<= /DIV>
many file formats used in molecular modeling, computational chemistr= y
and related areas.
 
Highlights of the 2.0 release include a new conversion framework
making it easier to develop new translators, dramatically improved
support for merging, splitting, and batch conversion, a framework fo= r
molecular fingerprints, similarity searching, a fast molecular
database format, support for Perl and Python scripting "wrappers,"
automatic support for reading .gz (gzip) compressed files, support
for the new IUPAC/NIST InChI identifiers and more.
 
What's new? See the release notes at:
 
To download, see:
 
For more information, see the project website at:
 
Many thanks to all the contributors to Open Babel. Particular thanks=
go to (in no particular order) Jean Br?fort, Nick England, David
Hoekman, Elmar Krieger, Christian Laggner, Chris Morley, and Chris
Swain for helping to get this release out the door.
 
Cheers,
-Geoff
 
-------------------------------------------------------
This SF.net email is sponsored by: Splunk Inc. Do you grep through l= og files
for problems?  Stop!  Download the new AJAX sear= ch engine that makes
searching your log files as easy as surfing the  web. = ; DOWNLOAD SPLUNK!
_______________________________________________
OpenBabel-Announce mailing list
OpenBabel-Announce-.-lists.sourceforge.net
 
----- End forwarded message -----
--
______________________________________________________________
ICBM: 48.07100, 11.36820       &n= bsp;    http://www.l= eitl.org
8B29F6BE: 099D 78BA 2FD3 B014 B08A  7779 75B0 2443 8B29 F6= BE
 
 
 
-=3D This is automatically added to each message by the mailing scri= pt =3D-
To recover the email address of the author of the message, please ch= ange
 
E-mail to subscribers: CHEMISTR= Y|,|ccl.net or use:
 
E-mail to administrators: CHEMISTRY-REQUEST|,|ccl.net or use
 
Subscribe/Unsubscribe:
 
Before posting check wait time for next message at: http://www.ccl.net
 
Job advertisements: http://www.c= cl.net/jobs
 
 
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+= -+-+
 
 
 
--------------Boundary-00=_993OQL80000000000000-- From owner-chemistry@ccl.net Mon Nov 28 11:09:02 2005 From: "sri ram sri.boppana(_)gmail.com" To: CCL Subject: CCL: STRUCTURES TO SMILES Message-Id: <-30093-051128031250-9961-eaCd3yCVC/oj2NT8keVtZw-*-server.ccl.net> X-Original-From: sri ram Content-Type: multipart/alternative; boundary="----=_Part_39082_9806008.1133158660002" Date: Mon, 28 Nov 2005 11:47:40 +0530 MIME-Version: 1.0 Sent to CCL by: sri ram [sri.boppana(a)gmail.com] ------=_Part_39082_9806008.1133158660002 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline "There is no relationship between a CAS name and its structure - it's just an index into the CAS database" This is wrong. I think that CAS index name and CAS registry numbers have got confused. A CAS name is very related to the structure of the compund Sriramamurthy.Boppana CambridgeSoft (Q3 Tech.India) On 11/26/05, M. Nicklaus mn1-.-helix.nih.gov wrote: > > Sent to CCL by: "M. Nicklaus" [mn1!^!helix.nih.gov] > Check out: > > http://cactus.nci.nih.gov/services/translate/ > > Marc Nicklaus > > > On Fri, 25 Nov 2005, ragubalaji n ragubalaji_._gmail.com wrote: > > > Sent to CCL by: "ragubalaji n" [ragubalaji::gmail.com] > > Hi all, > > > > I am looking for tool where SMILES strings can be generated > from structures or connectivity tables. Could anybody tell me where I c= an > find it? > > Thank you very much. > > > > ragu > > Bangalore > > ragubalaji[#]gmail.com> > > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > -- ram ------=_Part_39082_9806008.1133158660002 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline "There is no relationship between a CAS name and its structure - it's = just an index into the CAS database"

This is wrong.
I think that CAS index name and CAS registry numbers have got confused.
A CAS name is very related to the structure of the compund

Sriramamurthy.Boppana
CambridgeSoft (Q3 Tech.India)

On 11= /26/05, M. Nicklaus mn1-.-helix.nih.gov < owner-chemistry##ccl.net> wrote:
Sent to CCL by: "M. Nicklaus" [mn1!^!= helix.nih.gov]
Check out:

http://cactus.nci.nih.gov/services/translate/

Marc Nicklaus=


On Fri, 25 Nov 2005, ragubalaji n ragubalaji_._gmail.com wrote:

> Sent to CCL by: "ragubalaji  n" [ragubalaj= i::gmail.com]
> Hi all,
>
&= gt; I am looking for tool where SMILES strings  can be generated > from  structures or connectivity tables.  Could anybody tell me where I can find it?
> Thank you very much.
>> ragu
> Bangalore
> ragubalaji[#]gmail.com>
>


-=3D This is automatically added to each message by the mailin= g script =3D-
To recover the email address of the author of the message, please chang= e=

E-mail to subs= cribers:=20 CHEMISTRY##ccl.net or use:
 = ;     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

= E-mail to administrators: CHEMISTRY-REQUEST##ccl.net or use
      = ;http://www.ccl= .net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
&nbs= p;     

Before posting chec= k wait time for next message at: http://www.= ccl.net

Job advertisements: http://www.ccl.net/jobs

If your mail bounces from CCL with 5.7.1= error, check:
      http://www.ccl.net/spammers.txt

-+-+-+-+-= +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+






--
ram ------=_Part_39082_9806008.1133158660002-- From owner-chemistry@ccl.net Mon Nov 28 11:44:01 2005 From: "Jiri Krechl jiri.krechl,+,spechem.cz" To: CCL Subject: CCL: Structures or connectivity tables toSMILES Message-Id: <-30094-051128083545-25716-YEkwq8kAyWsiojjstlR87A:server.ccl.net> X-Original-From: "Jiri Krechl" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="windows-1250" Date: Mon, 28 Nov 2005 10:38:14 +0100 MIME-Version: 1.0 Sent to CCL by: "Jiri Krechl" [jiri.krechl{}spechem.cz] I tried various tools to interconvert between common chemical formats but hardly any can match the capability and user friendlines of MolConvert http://www.chemaxon.com/marvin/doc/user/molconvert.html Jiri Krechl SpeChem Prague ----- Original Message ----- > From: "Rajarshi Guha rxg218^psu.edu" To: "Krechl, Jiri " Sent: Monday, November 28, 2005 10:12 AM Subject: CCL: Structures or connectivity tables toSMILES > Sent to CCL by: Rajarshi Guha [rxg218/./psu.edu] > On Sun, 2005-11-27 at 23:28 -0500, kalpana krishnaswami kkalpana|-| > vsnl.net wrote: > > Sent to CCL by: "kalpana krishnaswami" [kkalpana ~~ vsnl.net] > > I need a method to generate SMILES strings for a large number of > > structures. Does anyone know a way of doing this. Either a stand > > alone program that would read a text file(eg, SD file) or a class or > > component that we could access programatically that would work. I > > would appreciate any help. > > ------------------------------------------------------------------- > Rajarshi Guha > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Nov 28 12:19:01 2005 From: "Paul Fleurat-Lessard Paul.Fleurat-Lessard . ens-lyon.fr" To: CCL Subject: CCL: Reproducing the Gaussian reported frequencies Message-Id: <-30095-051128041852-26131-KO8sCNpFF+vPawe6+Gya2w#%#server.ccl.net> X-Original-From: Paul Fleurat-Lessard Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 28 Nov 2005 09:22:06 +0100 MIME-Version: 1.0 Sent to CCL by: Paul Fleurat-Lessard [Paul.Fleurat-Lessard]-[ens-lyon.fr] Dear Aron, I am not familiar with maple, but it seems to me that your conversion is wrong. > hartree:=4.35975E-18; Joule/Hartree > bohr:=0.52917725E-10: meter/bohr > amu:=1.660538E-27: kg/amu > hbar:=1.0545E-34: > for j from 1 to 21 do > if (Re(v[j])>0) then v[j] = j_th eigenvalue > FREQUENCY[j]:=evalf(Re(1/2/Pi*sqrt(v[j]*hartree/bohr**2/amu)/100/3E8)); > fi; > od: You cannot easily go from hessian eigenvalue to frequency. The frequecies are the eigenvalues of the mass weighted Hessian. To obtain the mass weighted Hessian, in cartesian coordinates, you divied the hessian elements H_ij by sqrt( m_i m_j) where m_i and m_j are the masses of the ith and jth atoms. In internal coordinates, this is a bit more tricky because you need to compute the mass matrix. Regards, paul. -- Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard!A!ens-lyon.fr Laboratoire de Chimie Ecole Normale Supérieure de Lyon Tel: + 33 (0)4 72 72 81 54 46, Allée d'Italie Fax: + 33 (0)4 72 72 88 60 69364 Lyon Cedex 07 From owner-chemistry@ccl.net Mon Nov 28 12:53:01 2005 From: "Phil Hultin hultin]*[cc.umanitoba.ca" To: CCL Subject: CCL: OpenBabel 2.0 Windows Problem Message-Id: <-30096-051128112740-12243-ffWQYb5tt2UjpRbhWBvkGQ() server.ccl.net> X-Original-From: "Phil Hultin" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0013_01C5F406.5A39DD90" Date: Mon, 28 Nov 2005 10:27:27 -0600 MIME-Version: 1.0 Sent to CCL by: "Phil Hultin" [hultin*_*cc.umanitoba.ca] This is a multi-part message in MIME format. ------=_NextPart_000_0013_01C5F406.5A39DD90 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit I also find that OpenBabel 2.0 for Windows does not run properly. In the GUI version it simply fails to convert anything, but when run from the command line I get "iconv.dll not found" just as Zhao Yuan reported. The library iconv.dll is not present in the zip archive downloaded from sourceforge. Dr. Philip G. Hultin Associate Professor of Chemistry, University of Manitoba Winnipeg, MB R3T 2N2 hultin**cc.umanitoba.ca http://umanitoba.ca/chemistry/people/hultin ------=_NextPart_000_0013_01C5F406.5A39DD90 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

I also find that OpenBabel 2.0 for Windows does not = run properly.  In the GUI version it simply fails to convert anything, = but when run > from the command line I get “iconv.dll not found” just as = Zhao Yuan reported.  The library iconv.dll is not present in the zip archive = downloaded > from sourceforge.

 

Dr. Philip G. Hultin

Associate Professor of = Chemistry,

University of Manitoba

Winnipeg, MB

R3T 2N2

hultin**cc.umanitoba.ca

http://umanitoba.ca/= chemistry/people/hultin

 

------=_NextPart_000_0013_01C5F406.5A39DD90-- From owner-chemistry@ccl.net Mon Nov 28 13:51:01 2005 From: "Geoffrey Hutchison grh25[#]cornell.edu" To: CCL Subject: CCL: OpenBabel 2.0 Windows Problem Message-Id: <-30097-051128134816-28205-5ntI5CsinuADGjqzj/Ti/Q__server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Date: Mon, 28 Nov 2005 13:48:02 -0500 Mime-Version: 1.0 (Apple Message framework v746.2) Sent to CCL by: Geoffrey Hutchison [grh25[*]cornell.edu] I think it's worthwhile to point out to everyone that there's already a mailing list for Open Babel (and problems): openbabel-discuss{}lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss I believe there will be an updated Windows .zip file shortly -- it's a new addition to the package and since many of the developers use Linux and Macintosh, it's a bit harder for us to test. Cheers, -Geoff -- -Dr. Geoffrey Hutchison Cornell University, Department of Chemistry and Chemical Biology Abruña Group http://abruna.chem.cornell.edu/ On Nov 28, 2005, at 1:04 PM, Phil Hultin hultin]*[cc.umanitoba.ca wrote: > Sent to CCL by: "Phil Hultin" [hultin*_*cc.umanitoba.ca] > This is a multi-part message in MIME format. > > ------=_NextPart_000_0013_01C5F406.5A39DD90 > Content-Type: text/plain; > charset="us-ascii" > Content-Transfer-Encoding: 7bit > > I also find that OpenBabel 2.0 for Windows does not run properly. > In the > GUI version it simply fails to convert anything, but when run from the > command line I get "iconv.dll not found" just as Zhao Yuan > reported. The > library iconv.dll is not present in the zip archive downloaded from > sourceforge. > > > > Dr. Philip G. Hultin > > Associate Professor of Chemistry, > > University of Manitoba > > Winnipeg, MB > > R3T 2N2 > > hultin|cc.umanitoba.ca > > http://umanitoba.ca/chemistry/people/hultin > > > > > ------=_NextPart_000_0013_01C5F406.5A39DD90 > Content-Type: text/html; > charset="us-ascii" > Content-Transfer-Encoding: quoted-printable > > xmlns:w=3D"urn:schemas-microsoft-com:office:word" = > xmlns:st1=3D"urn:schemas-microsoft-com:office:smarttags" = > xmlns=3D"http://www.w3.org/TR/REC-html40"> > > > charset=3Dus-ascii"> > medium)"> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"State"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"City"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"PlaceName"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"PlaceType"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"place"/> > > > > > > > >
> >

style=3D'font-size:10.0pt; > font-family:Arial'>I also find that OpenBabel 2.0 for Windows does > not = > run > properly.  In the GUI version it simply fails to convert > anything, = > but when run >> from the command line I get “iconv.dll not found” just >> as = > Zhao Yuan > reported.  The library iconv.dll is not present in the zip > archive = > downloaded >> from sourceforge.

> >

style=3D'font-size:10.0pt; > font-family:Arial'> 

> >

style=3D'font-size:10.0pt; > font-family:Arial'>Dr. Philip G. Hultin

> >

style=3D'font-size:10.0pt; > font-family:Arial'>Associate Professor of = > Chemistry,

> >

u2:st=3D"on"> w:st=3D"on"> face=3DArial> = > style=3D'font-size:10.0pt;font-family:Arial'>University font> 1:PlaceType> size=3D2 face=3DArial> style=3D'font-size:10.0pt;font-family:Arial'> > of w:st=3D"on">Manitoba st1:pl= > ace> size=3D2 face=3DArial> style=3D'font-size:10.0pt;font-family:Arial'> font>> > >

u2:st=3D"on"> w:st=3D"on"> style=3D'font-size:10.0pt;font-family: > Arial'>Winnipeg face=3DArial> style=3D'font-size:10.0pt;font-family:Arial'>, u2:st=3D"on"> = > w:st=3D"on">MB u1:place= >> size=3D2 face=3DArial> style=3D'font-size:10.0pt;font-family:Arial'> font>> > >

style=3D'font-size:10.0pt; > font-family:Arial'>R3T 2N2

> >

style=3D'font-size:10.0pt; > font-family:Arial'> href=3D"mailto:hultin|cc.umanitoba.ca">hultin|cc.umanitoba.ca a> :p>

> >

style=3D'font-size:10.0pt; > font-family:Arial'> href=3D"http://umanitoba.ca/chemistry/people/hultin">http:// > umanitoba.ca/= > chemistry/people/hultin

> >

style=3D'font-size: > 12.0pt'> 

> >
> > > > > > ------=_NextPart_000_0013_01C5F406.5A39DD90-- > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > From owner-chemistry@ccl.net Mon Nov 28 16:53:00 2005 From: "Ana L. Montero Alejo tuti-$-fq.uh.cu" To: CCL Subject: CCL:G: Convergence of ruthenium nitrosyl complexes Message-Id: <-30098-051128155758-23927-0AQh6FE/YKWOvV8XugobHA .. server.ccl.net> X-Original-From: "Ana L. Montero Alejo" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Mon, 28 Nov 2005 15:53:31 -0500 (CST) MIME-Version: 1.0 Sent to CCL by: "Ana L. Montero Alejo" [tuti-$-fq.uh.cu] I have some problems of convergence in gaussian opt calculations for Ruthenium nitrosyl complexes. The problem began when I change a chlorine atoms in the sphere of coordination of ruthenium by nitrosyl molecules (NO). When I try to optimize the geometry of the complex (charge=+3 and multiplicity=1) by LanL2DZ or 3-21G* basis I always found that the criteria of convergence is not met??? The error is the following: Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RHF) = -6991.67598454 A.U. after 65 cycles Convg = 0.3086E-04 -V/T = 2.0035 S**2 = 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in //g98/l502.exe. thanks bye From owner-chemistry@ccl.net Mon Nov 28 22:04:01 2005 From: "karlo Mendoza Falla karlo_999-.-yahoo.es" To: CCL Subject: CCL:G: Convergence of ruthenium nitrosyl complexes Message-Id: <-30099-051128212548-29309-4GL2XjaGBWuL3N92sQYL4g()server.ccl.net> X-Original-From: karlo Mendoza Falla Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 29 Nov 2005 02:25:42 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: karlo Mendoza Falla [karlo_999 a yahoo.es] Do you need add more polarization function .... 6-31g** for example... --- "Ana L. Montero Alejo tuti-$-fq.uh.cu" escribió: > Sent to CCL by: "Ana L. Montero Alejo" > [tuti-$-fq.uh.cu] > > I have some problems of convergence in gaussian opt > calculations for > Ruthenium nitrosyl complexes. The problem began when > I change a chlorine > atoms in the sphere of coordination of ruthenium by > nitrosyl molecules > (NO). When I try to optimize the geometry of the > complex (charge=+3 and > multiplicity=1) by LanL2DZ or 3-21G* basis I always > found that the > criteria of convergence is not met??? > The error is the following: > > Restarting incremental Fock formation. > Restarting incremental Fock formation. > Restarting incremental Fock formation. > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RHF) = -6991.67598454 A.U. after > 65 cycles > Convg = 0.3086E-04 -V/T > = 2.0035 > S**2 = 0.0000 > Convergence failure -- run terminated. > Error termination via Lnk1e in //g98/l502.exe. > > thanks > bye > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange characters on the top line to the ^-^ > sign. You can also > look up the X-Original-From: line in the mail > header.> > E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net > or use> > Before posting check wait time for next message at: > http://www.ccl.net> > If your mail bounces from CCL with 5.7.1 error, > check:> > > > ______________________________________________ Renovamos el Correo Yahoo! Nuevos servicios, más seguridad http://correo.yahoo.es