From owner-chemistry@ccl.net Wed Feb 11 12:11:01 2009
From: "Robert V. Kolakowski rkolakow|-|rci.rutgers.edu" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL:G: NBO $DEL calculation error
Message-Id: <-38594-090211120347-4508-3G6L2CnMl2KjM0DLj2Qb8A\a/server.ccl.net>
X-Original-From: "Robert V. Kolakowski" <rkolakow%rci.rutgers.edu>
Date: Wed, 11 Feb 2009 12:03:43 -0500


Sent to CCL by: "Robert V. Kolakowski" [rkolakow||rci.rutgers.edu]
Hello,

   I have been trying to run an NBO orbital deletion calculation using G03 and seem to have hit a wall when optimizing larger structures. 

 ************************************************
 ** ERROR IN INITNF. NUMBER OF VARIABLES ( 57) **
 **   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
 ************************************************

Does the default algorithm limit you to 50 variables and if so is there a way to override this?

Any help would be much appreciated.

Cheers,

Robert V. Kolakowski

Department of Chemistry
Rutgers, The State University of New Jersey
610 Taylor Road, Piscataway, NJ 08854-8087


From owner-chemistry@ccl.net Wed Feb 11 15:33:00 2009
From: "Anuradha Mittal anuradha.mittal[-]gmail.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: 3D -> 2D
Message-Id: <-38595-090211153122-25611-MYMxsYSTnoVgiynjM+AIMQ|-|server.ccl.net>
X-Original-From: Anuradha Mittal <anuradha.mittal]![gmail.com>
Content-Type: multipart/alternative; boundary=000e0cd51a72dfda740462aa7b12
Date: Wed, 11 Feb 2009 14:31:09 -0600
MIME-Version: 1.0


Sent to CCL by: Anuradha Mittal [anuradha.mittal a gmail.com]
--000e0cd51a72dfda740462aa7b12
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit

Hi All,

Is there any tool that I can use to convert a multi-mol2 of small ligands to
2D?

Thanks
Anu

--000e0cd51a72dfda740462aa7b12
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit

Hi All,<br><br>Is there any tool that I can use to convert a multi-mol2 of small ligands to 2D?<br><br>Thanks<br>Anu<br><br><br>

--000e0cd51a72dfda740462aa7b12--


From owner-chemistry@ccl.net Wed Feb 11 19:52:00 2009
From: "L E Johnson lejohn07_+_louisville.edu" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: NBO $DEL calculation error
Message-Id: <-38596-090211154901-737-qaeKozl9AY4FkotT/B5GBQ---server.ccl.net>
X-Original-From: L E Johnson <lejohn07]|[louisville.edu>
Content-Disposition: inline
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset="US-ASCII"
Date: Wed, 11 Feb 2009 15:17:58 -0500
MIME-Version: 1.0


Sent to CCL by: L E Johnson [lejohn07-#-louisville.edu]
Hi Robert,
The NBO website says there is a know problem with $DEL calculations in G03.=
 Here's the text from the website:

An error in the Gaussian-03 program (DFT XC coding) has been found to serio=
usly affect $DEL energetic analysis using density functionals. Gaussian-03 =
users should therefore include

IOp(5/48=3D10000)

on the route card whenever the POP=3DNBODEL option is used. The problem app=
lies to both G03/NBO3 or upgraded G03/NBO5G versions of G03, but not to G98=
 and earlier Gaussian versions.

Thanks to Peter Limacher (ETH-Zurich) for first identifying this problem, a=
nd to Mike Frisch (Gaussian, Inc.) for the IOp solution. The problem will b=
e repaired in the next minor revision of G03

The website is: http://www.chem.wisc.edu/~nbo5/G03_DEL.HTM

Try the IOp to see if this helps your problem.
Lucius

----------------------------------------

Lucius Johnson
Department of Chemistry
University of Louisville
Louisville, Kentucky 40292
(502) 852-0192
lejohn07]^[louisville.edu
>>> "Robert V. Kolakowski rkolakow|-|rci.rutgers.edu" <owner-chemistry]^[ccl.=
net> 02/11/09 12:50 PM >>>

Sent to CCL by: "Robert V. Kolakowski" [rkolakow||rci.rutgers.edu]
Hello,

   I have been trying to run an NBO orbital deletion calculation using G03 =
and seem to have hit a wall when optimizing larger structures.=20

 ************************************************
 ** ERROR IN INITNF. NUMBER OF VARIABLES ( 57) **
 **   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
 ************************************************

Does the default algorithm limit you to 50 variables and if so is there a w=
ay to override this?

Any help would be much appreciated.

Cheers,

Robert V. Kolakowski

Department of Chemistry
Rutgers, The State University of New Jersey
610 Taylor Road, Piscataway, NJ 08854-8087



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Feb 11 20:26:00 2009
From: "Wolf-D. Ihlenfeldt wdi#,#xemistry.com" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: 3D -> 2D
Message-Id: <-38597-090211190925-15172-lojTyWBmB8MISMWxaLh6Ug-#-server.ccl.net>
X-Original-From: "Wolf-D. Ihlenfeldt" <wdi[-]xemistry.com>
Content-Language: en-us
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_008F_01C98C9C.79EB2450"
Date: Wed, 11 Feb 2009 23:00:02 +0100
MIME-Version: 1.0


Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi(-)xemistry.com]
Dies ist eine mehrteilige Nachricht im MIME-Format.

------=_NextPart_000_008F_01C98C9C.79EB2450
Content-Type: text/plain;
	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

=20

> From: owner-chemistry+wdi=3D=3Dxemistry.com+*+ccl.net
[mailto:owner-chemistry+wdi=3D=3Dxemistry.com+*+ccl.net] On Behalf Of =
Anuradha
Mittal anuradha.mittal[-]gmail.com
Sent: Wednesday, February 11, 2009 9:31 PM
To: Ihlenfeldt, Wolf D 
Subject: CCL: 3D -> 2D

=20

Hi All,

Is there any tool that I can use to convert a multi-mol2 of small =
ligands to
2D?

Thanks
Anu



A short Cactvs chemical information processing toolkit script (or the
packaged commercial csfc converter built on top of it) can easily do the
job.

Please contact me for details.

=20

W. D. Ihlenfeldt
Xemistry GmbH
wdi+*+xemistry.com
---
xemistry gmbh =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. =
Ihlenfeldt
Address: Auf den Stieden 8, D-35094 Lahntal, Germany
HR Marburg B4713 : Ust/VAT ID DE215316329 : DUNS 34-400-1719=20

=20


------=_NextPart_000_008F_01C98C9C.79EB2450
Content-Type: text/html;
	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; =
charset=3Diso-8859-1">
<html xmlns:v=3D"urn:schemas-microsoft-com:vml" =
xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns:x=3D"urn:schemas-microsoft-com:office:excel" =
xmlns:p=3D"urn:schemas-microsoft-com:office:powerpoint" =
xmlns:a=3D"urn:schemas-microsoft-com:office:access" =
xmlns:dt=3D"uuid:C2F41010-65B3-11d1-A29F-00AA00C14882" =
xmlns:s=3D"uuid:BDC6E3F0-6DA3-11d1-A2A3-00AA00C14882" =
xmlns:rs=3D"urn:schemas-microsoft-com:rowset" xmlns:z=3D"#RowsetSchema" =
xmlns:b=3D"urn:schemas-microsoft-com:office:publisher" =
xmlns:ss=3D"urn:schemas-microsoft-com:office:spreadsheet" =
xmlns:c=3D"urn:schemas-microsoft-com:office:component:spreadsheet" =
xmlns:odc=3D"urn:schemas-microsoft-com:office:odc" =
xmlns:oa=3D"urn:schemas-microsoft-com:office:activation" =
xmlns:html=3D"http://www.w3.org/TR/REC-html40" =
xmlns:q=3D"http://schemas.xmlsoap.org/soap/envelope/" xmlns:D=3D"DAV:" =
xmlns:x2=3D"http://schemas.microsoft.com/office/excel/2003/xml" =
xmlns:ois=3D"http://schemas.microsoft.com/sharepoint/soap/ois/" =
xmlns:dir=3D"http://schemas.microsoft.com/sharepoint/soap/directory/" =
xmlns:ds=3D"http://www.w3.org/2000/09/xmldsig#" =
xmlns:dsp=3D"http://schemas.microsoft.com/sharepoint/dsp" =
xmlns:udc=3D"http://schemas.microsoft.com/data/udc" =
xmlns:xsd=3D"http://www.w3.org/2001/XMLSchema" =
xmlns:sub=3D"http://schemas.microsoft.com/sharepoint/soap/2002/1/alerts/"=
 xmlns:ec=3D"http://www.w3.org/2001/04/xmlenc#" =
xmlns:sp=3D"http://schemas.microsoft.com/sharepoint/" =
xmlns:sps=3D"http://schemas.microsoft.com/sharepoint/soap/" =
xmlns:xsi=3D"http://www.w3.org/2001/XMLSchema-instance" =
xmlns:udcs=3D"http://schemas.microsoft.com/data/udc/soap" =
xmlns:udcxf=3D"http://schemas.microsoft.com/data/udc/xmlfile" =
xmlns:udcp2p=3D"http://schemas.microsoft.com/data/udc/parttopart" =
xmlns:wf=3D"http://schemas.microsoft.com/sharepoint/soap/workflow/" =
xmlns:dsss=3D"http://schemas.microsoft.com/office/2006/digsig-setup" =
xmlns:dssi=3D"http://schemas.microsoft.com/office/2006/digsig" =
xmlns:mdssi=3D"http://schemas.openxmlformats.org/package/2006/digital-sig=
nature" =
xmlns:mver=3D"http://schemas.openxmlformats.org/markup-compatibility/2006=
" xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml" =
xmlns:mrels=3D"http://schemas.openxmlformats.org/package/2006/relationshi=
ps" xmlns:spwp=3D"http://microsoft.com/sharepoint/webpartpages" =
xmlns:ex12t=3D"http://schemas.microsoft.com/exchange/services/2006/types"=
 =
xmlns:ex12m=3D"http://schemas.microsoft.com/exchange/services/2006/messag=
es" =
xmlns:pptsl=3D"http://schemas.microsoft.com/sharepoint/soap/SlideLibrary/=
" =
xmlns:spsl=3D"http://microsoft.com/webservices/SharePointPortalServer/Pub=
lishedLinksService" xmlns:Z=3D"urn:schemas-microsoft-com:" =
xmlns:st=3D"&#1;" xmlns=3D"http://www.w3.org/TR/REC-html40">

<head>

<meta name=3DGenerator content=3D"Microsoft Word 12 (filtered medium)">
<style>
<!--
 /* Font Definitions */
 +*+font-face
	{font-family:"Cambria Math";
	panose-1:2 4 5 3 5 4 6 3 2 4;}
+*+font-face
	{font-family:Calibri;
	panose-1:2 15 5 2 2 2 4 3 2 4;}
+*+font-face
	{font-family:Tahoma;
	panose-1:2 11 6 4 3 5 4 4 2 4;}
 /* Style Definitions */
 p.MsoNormal, li.MsoNormal, div.MsoNormal
	{margin:0in;
	margin-bottom:.0001pt;
	font-size:12.0pt;
	font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
	{mso-style-priority:99;
	color:blue;
	text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
	{mso-style-priority:99;
	color:purple;
	text-decoration:underline;}
span.E-MailFormatvorlage17
	{mso-style-type:personal-reply;
	font-family:"Calibri","sans-serif";
	color:#1F497D;}
.MsoChpDefault
	{mso-style-type:export-only;}
+*+page Section1
	{size:8.5in 11.0in;
	margin:1.0in 1.0in 1.0in 1.0in;}
div.Section1
	{page:Section1;}
-->
</style>
<!--[if gte mso 9]><xml>
 <o:shapedefaults v:ext=3D"edit" spidmax=3D"1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
 <o:shapelayout v:ext=3D"edit">
  <o:idmap v:ext=3D"edit" data=3D"1" />
 </o:shapelayout></xml><![endif]-->
</head>

<body lang=3DEN-US link=3Dblue vlink=3Dpurple>

<div class=3DSection1>

<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p>&nbsp;</o:p></span></p>

<div style=3D'border:none;border-left:solid blue 1.5pt;padding:0in 0in =
0in 4.0pt'>

<div>

<div style=3D'border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt =
0in 0in 0in'>

<p class=3DMsoNormal><b><span =
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span>=
</b><span
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'> =
owner-chemistry+wdi=3D=3Dxemistry.com+*+ccl.net
[mailto:owner-chemistry+wdi=3D=3Dxemistry.com+*+ccl.net] <b>On Behalf Of =
</b>Anuradha
Mittal anuradha.mittal[-]gmail.com<br>
<b>Sent:</b> Wednesday, February 11, 2009 9:31 PM<br>
<b>To:</b> Ihlenfeldt, Wolf D <br>
<b>Subject:</b> CCL: 3D -&gt; 2D<o:p></o:p></span></p>

</div>

</div>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'>Hi All,<br>
<br>
Is there any tool that I can use to convert a multi-mol2 of small =
ligands to
2D?<br>
<br>
Thanks<br>
Anu<br>
<br>
<o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'><span =
style=3D'font-size:11.0pt;
font-family:"Calibri","sans-serif";color:#1F497D'>A short Cactvs =
chemical
information processing toolkit script (or the packaged commercial csfc
converter built on top of it) can easily do the =
job.<o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'><span =
style=3D'font-size:11.0pt;
font-family:"Calibri","sans-serif";color:#1F497D'>Please contact me for
details.<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DDE =
style=3D'font-size:10.0pt;color:#1F497D'>W. D.
Ihlenfeldt<br>
Xemistry GmbH<br>
wdi+*+xemistry.com<br>
---<br>
xemistry gmbh &#8211; Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. =
Ihlenfeldt<br>
Address: Auf den Stieden 8, D-35094 Lahntal, Germany<br>
HR Marburg B4713 : Ust/VAT ID DE215316329 : DUNS 34-400-1719</span><span
lang=3DDE style=3D'color:#1F497D'> </span><span lang=3DDE =
style=3D'font-size:11.0pt;
font-family:"Calibri","sans-serif";color:#1F497D'><o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'><span lang=3DDE =
style=3D'font-size:
11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p>&nbsp;</o:p=
></span></p>

</div>

</div>

</body>

</html>

------=_NextPart_000_008F_01C98C9C.79EB2450--