From chemistry-request@ccl.net Tue Aug 19 20:28:46 2003
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From: Hannes Loeffler <HLoeffler_at_lac.chem.nagoya-u.ac.jp>
Organization: University of Nagoya
To: chemistry_at_ccl.net
Subject: error message from CHARMM: too many IM contacts?
Date: Wed, 20 Aug 2003 09:29:58 +0900
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Hello,

what does this error message mean and how can I avoid it?

      ***** LEVEL -4 WARNING FROM <NBONDS> *****
      ***** GENERATING TOO MANY IM CONTACTS

Kind regards,
Hannes.


From chemistry-request@ccl.net Wed Aug 20 04:07:21 2003
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Date: Wed, 20 Aug 2003 12:14:34 +0400
From: dengolovanov <dengolovanov_at_pisem.net>
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To: chemistry_at_ccl.net
Subject: Spin-Spin Coupling Constants
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        Dear CCL's
Thank's every one who helped me with NICS question, but another one
question about NMR calculations occured.
Recenly Cremer have proposed a scheme which can be used for  calculations of Spin-Spin
Coupling Constants  and I heared that it's a good approach in the case
of simple organic molecules within DFT calculations.
Unfortunately my background is not sufficient to find out how to carry
out this within Gaussian.

  

-- 
Best regards,
 Denis G. Golovanov                         mailto:dengolovanov_at_pisem.net



From chemistry-request@ccl.net Wed Aug 20 05:31:09 2003
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From: "George Papamokos" <me00109_at_cc.uoi.gr>
To: <CHEMISTRY_at_ccl.net>
Subject: CCL:Re to B3LYP/6-31G scaling factors
Date: Wed, 20 Aug 2003 12:30:22 +0300
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Dear Kyle,

Try B3LYP/6-31* with the scaling factor 0.9613.[i]=20


George V. Papamokos
Ph.D. student

University of Ioannina
Dept. of Chemistry
Sector of Physical Chemistry


-------------------------------------------------------------------------=
-------

[i] J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic =
Structure Methods, 2nd edition.; Gaussian, Inc.; Pittsburgh, 1996, p. =
64.


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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
charset=3Diso-8859-1">
<META content=3D"MSHTML 6.00.2722.900" name=3DGENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV><FONT face=3DArial size=3D2>
<P class=3DMsoNormal=20
style=3D"MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 18pt; LINE-HEIGHT: 150%; =
TEXT-ALIGN: justify"><SPAN=20
style=3D"FONT-SIZE: 11pt; LINE-HEIGHT: 150%; FONT-FAMILY: 'Book =
Antiqua'; mso-ansi-language: EN-US">Dear=20
Kyle,</SPAN></P>
<P class=3DMsoNormal=20
style=3D"MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 18pt; LINE-HEIGHT: 150%; =
TEXT-ALIGN: justify"><SPAN=20
style=3D"FONT-SIZE: 11pt; LINE-HEIGHT: 150%; FONT-FAMILY: 'Book =
Antiqua'; mso-ansi-language: EN-US">Try=20
B</SPAN><SPAN lang=3DEL=20
style=3D"FONT-SIZE: 11pt; LINE-HEIGHT: 150%; FONT-FAMILY: 'Book =
Antiqua'">3</SPAN><SPAN=20
style=3D"FONT-SIZE: 11pt; LINE-HEIGHT: 150%; FONT-FAMILY: 'Book =
Antiqua'; mso-ansi-language: EN-US">LYP</SPAN><SPAN=20
lang=3DEL=20
style=3D"FONT-SIZE: 11pt; LINE-HEIGHT: 150%; FONT-FAMILY: 'Book =
Antiqua'">/6-31*=20
with the scaling factor 0.9613.<A title=3D"" style=3D"mso-endnote-id: =
edn1"=20
href=3D"mhtml:mid://00000006/#_edn1" name=3D_ednref1><SPAN=20
class=3DMsoEndnoteReference><SPAN style=3D"mso-special-character: =
footnote"><SPAN=20
class=3DMsoEndnoteReference><SPAN lang=3DEL=20
style=3D"FONT-SIZE: 11pt; FONT-FAMILY: 'Book Antiqua'; =
mso-ansi-language: EL; mso-fareast-font-family: 'Times New Roman'; =
mso-bidi-font-family: 'Times New Roman'; mso-fareast-language: EL; =
mso-bidi-language: AR-SA">[i]</SPAN></SPAN></SPAN></SPAN></A>=20
<?xml:namespace prefix =3D o ns =3D =
"urn:schemas-microsoft-com:office:office"=20
/><o:p></o:p></SPAN></P>
<DIV style=3D"mso-element: endnote-list">&nbsp;</DIV>
<DIV style=3D"mso-element: endnote-list">George V. Papamokos</DIV>
<DIV style=3D"mso-element: endnote-list">Ph.D. student</DIV>
<DIV style=3D"mso-element: endnote-list">&nbsp;</DIV>
<DIV style=3D"mso-element: endnote-list">University of Ioannina</DIV>
<DIV style=3D"mso-element: endnote-list">Dept. of Chemistry</DIV>
<DIV style=3D"mso-element: endnote-list">Sector of Physical Chemistry<BR =

clear=3Dall></DIV>
<DIV style=3D"mso-element: endnote-list">
<HR align=3Dleft width=3D"33%" SIZE=3D1>
</DIV>
<DIV id=3Dedn1 style=3D"mso-element: endnote">
<P class=3DMsoEndnoteText style=3D"MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: =
justify"><A=20
title=3D"" style=3D"mso-endnote-id: edn1" =
href=3D"mhtml:mid://00000006/#_ednref1"=20
name=3D_edn1><SPAN class=3DMsoEndnoteReference><SPAN lang=3DEL><SPAN=20
style=3D"mso-special-character: footnote"><SPAN =
class=3DMsoEndnoteReference><SPAN=20
lang=3DEL=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: 'Times New Roman'; =
mso-ansi-language: EL; mso-fareast-font-family: 'Times New Roman'; =
mso-fareast-language: EL; mso-bidi-language: =
AR-SA">[i]</SPAN></SPAN></SPAN></SPAN></SPAN></A><SPAN=20
style=3D"mso-ansi-language: EN-US"><FONT face=3D"Times New Roman"> J. B. =
Foresman=20
and A. Frisch, <I style=3D"mso-bidi-font-style: normal">Exploring =
Chemistry with=20
Electronic Structure Methods,</I> 2<SUP>nd</SUP> edition.; Gaussian, =
Inc.;=20
Pittsburgh, <B style=3D"mso-bidi-font-weight: normal">1996, </B>p.=20
64.<o:p></o:p></FONT></SPAN></P></DIV></FONT></DIV></BODY></HTML>

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Date: Wed, 20 Aug 2003 11:16:54 -1000
From: Irene Newhouse <einew[at]hotmail.com>
Message-ID: <Law15-F26cMFlF8HGmC00000492[at]hotmail.com>
To: chemistry[at]ccl.net
Subject: software for extracting first solvent shell

I'm interested in examining the first solvent shell around a solute in
simulation snapshot files; mine happen to be in pdb format.  Can anyone
point me toward software that does this [preferably free or cheap]?

Thanks!
Irene Newhouse

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