From owner-chemistry@ccl.net Thu Oct 19 00:55:01 2006
From: "Ross Walker ross() rosswalker.co.uk" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: rigid body MD
Message-Id: <-32833-061019004138-1846-ht2YLDZtwYnV0ZNRf/feIA _ server.ccl.net>
X-Original-From: "Ross Walker" <ross]-[rosswalker.co.uk>
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Date: Wed, 18 Oct 2006 20:41:28 -0700
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Sent to CCL by: "Ross Walker" [ross*rosswalker.co.uk]
Hi Eric,

> I'm looking for a molecular dynamics package that is able to rigidify
> some portion of the system during simulation. So far I have to use an
> all-atom force field such as Amber. I heard that there was a program
> called MBO(N)D developed by Moldyn. It disappeared long time ago since
> the company was bought and its parent company is later gone too. Can
> anyone point out any available similar programs? Thanks.

I am not sure what exactly you mean by rigidify? Amber can freeze part of
your system. See the ibelly keyword.

All the best
Ross

/\
\/
|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross ~ rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.


From owner-chemistry@ccl.net Thu Oct 19 01:29:00 2006
From: "Lufeng Zou ConradZou[#]gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: question about excitation state properties
Message-Id: <-32834-061019003330-1380-8qW4va+Oe/qbU1MzDUodJw[a]server.ccl.net>
X-Original-From: "Lufeng  Zou" <ConradZou- -gmail.com>
Date: Thu, 19 Oct 2006 00:33:29 -0400


Sent to CCL by: "Lufeng  Zou" [ConradZou*|*gmail.com]
Dear subscribers,
How are you! I'm investigating into the stability of molecules upon visible and ultraviolet light. 
As it is not easy to predict properties of the excitation state accurately, several questions must be figured out:
(1) Theoretical levels. Trying to find out whether the luminous energy can be absorbed, I am eager to know how to predict the energy gap of the excitation-state molecular orbital. So far the Configuration Interaction approach (CI-Single), CASSCF (Complete Active Space Multiconfiguration SCF), and TD-DFT can be performed by Gaussian for this task. But because of the limitation of computational resources and the possible convergence problems, each method is suitable for some specific systems. Could anyone compare them and figure it out? And could anyone recommend other theoretical approaches?

(2) Application problems. Even if we obtain the energy gap of the excitation-state molecular orbital with acceptable accuracy, the absorption peak of specific compound may not equal to it, not to mention the energy gap of the ground-state molecules. So is there any other solution to predict the wavenumber of absorption peak?

Thanks a lot.

Sincerely yours,
Lufeng Zou
Department of Chemistry
University of Science and Technology of China


From owner-chemistry@ccl.net Thu Oct 19 10:35:00 2006
From: "Jim Kress ccl_nospam+/-kressworks.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: rigid body MD
Message-Id: <-32835-061018203622-992-9olITfLdW3zKA+Y29fZX5w++server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam##kressworks.com>
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Sent to CCL by: "Jim Kress" [ccl_nospam^^^kressworks.com]

Tinker will do this

http://dasher.wustl.edu/tinker/

Gromacs also will do this and runs in parallel

http://www.gromacs.org/


Jim 

> -----Original Message-----
> From: Eric Hu list.eric],[gmail.com [mailto:owner-chemistry|,|ccl.net] 
> Sent: Wednesday, October 18, 2006 6:49 PM
> To: Kress, Jim 
> Subject: CCL: rigid body MD
> 
> Sent to CCL by: "Eric Hu" [list.eric###gmail.com]
> 
> Hello,
> I'm looking for a molecular dynamics package that is able to 
> rigidify some portion of the system during simulation. So far 
> I have to use an all-atom force field such as Amber. I heard 
> that there was a program called MBO(N)D developed by Moldyn. 
> It disappeared long time ago since the company was bought and 
> its parent company is later gone too. Can anyone point out 
> any available similar programs? Thanks.
> 
> -Eric
> 
> 
> 
> -= 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.> Conferences: 
> http://server.ccl.net/chemistry/announcements/conferences/
> 
> Search Messages: http://www.ccl.net/htdig  (login: ccl, 
> Password: search)> 
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> -+-+-+-+-+
> 
> 
> 
> 
>


From owner-chemistry@ccl.net Thu Oct 19 12:05:00 2006
From: "Joydeep Chowdhury joydeep72_c ~ rediffmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL:G: queirs about molden programme
Message-Id: <-32836-061019115355-12119-0E/fSw9VbnPfRrKuwPUHqw ~ server.ccl.net>
X-Original-From: "Joydeep  Chowdhury" <joydeep72_c-x-rediffmail.com>
Date: Thu, 19 Oct 2006 11:53:54 -0400


Sent to CCL by: "Joydeep  Chowdhury" [joydeep72_c!^!rediffmail.com]
Dear Sir:
>As a Molden user could you please enlighten me how to generate 2D
>contour maps of Molecular electrostatic potential from Gaussian
>output files or cube files. In this connection I must mention that I
>can generate 3D mesp isosurface from the Gaussian output cube file.
>Waiting eagerly for your reply
>   Sincerely yours
>Dr Joydeep Chowdhury


From owner-chemistry@ccl.net Thu Oct 19 12:39:01 2006
From: "Mateusz Witkowski big_mateo[*]inbox.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: Laplacian and AIM
Message-Id: <-32837-061019121016-22136-fpUGS4QmSpjaCMEn/KzFbQ#,#server.ccl.net>
X-Original-From: Mateusz Witkowski <big_mateo|*|inbox.com>
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Sent to CCL by: Mateusz Witkowski [big_mateo a inbox.com]
Dear CCLers,
My question goes probably to those of you who works with the AIM2000 program.

I'm trying to use this program in order to classify vdW interactions - mainly HBs. 
As we know it is possible based on the generally accepted rules concerning the values of ED and its Laplacian at the BCPs.

I've started with the test case - water dimer {mp2/6-31+G(d)}, since there is HB for sure, but I found a negative value of Laplacian.
In the literature, there are certain criteria for HB:
ED (0.002-0.035 au)
Laplacian (0.024-0.139 au)

In my case these values are 0.029 and -0.023, respectively. ED is OK but Laplacian is not.

Could anyone comment on that? What should be done, step by step? In the main menu I can choose between ED and Laplacian and obtain different values. Which of them should be taken in my case?

I will appreciate your help.
TIA
Mateo


From owner-chemistry@ccl.net Thu Oct 19 13:15:00 2006
From: "Osman Guner oguner|-|turquoisecons.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Reminder - - - Scholarship Awards
Message-Id: <-32838-061019013634-3539-qoS2PKvM62wnXfb7EgR8oQ:_:server.ccl.net>
X-Original-From: "Osman Guner" <oguner!^!turquoisecons.com>
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Sent to CCL by: "Osman Guner" [oguner#,#turquoisecons.com]

This is a multi-part message in MIME format.

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This is a reminder that the deadline for abstract submission for the
scholarship awards (see below) is November 17, 2006.

=20

=20

=20

CINF Scholarship for Scientific Excellence Sponsored by Elsevier MDL

=20

The scholarship program of the Division of Chemical Information (CINF) =
of
the American Chemical Society (ACS) funded by Elsevier MDL is designed =
to
reward graduate and postdoctoral students in chemical information and
related sciences for scientific excellence and to foster their =
involvement
in CINF. =20

=20

Five scholarships valued at $1,000 each will be presented at the 233rd =
ACS
National Meeting in Chicago, March 25 - March 29, 2007. Applicants must =
be
enrolled at a certified college or university, and they will present a
poster during the Sci-Mix session at the National Meeting.  Abstracts =
for
the poster must be submitted electronically through OASYS.=20

=20

To apply, please inform the Chair of the selection committee, Guenter =
Grethe
at ggrethe-*-comcast.net that you are applying for a scholarship. Submit =
your
abstract at http://oasys.acs.org/acs/233nm/cinf/papers/index.cgi by =
clicking
on Sci-Mix Posters (at the lower part of the page). To enter your =
abstract,
just follow the instructions.  The deadline for submitting an abstract =
to
OASYS is November 17, 2006.  Additionally, please send a 2,000-word =
abstract
describing the work to be presented in electronic form to the Chair of =
the
selection committee by January 15, 2007.  Any questions related to =
applying
for one of the scholarships should be directed to the same e-mail =
address.

=20

Winners will be chosen based on contents, presentation and relevance of =
the
poster and they will be announced at the meeting.  The contents shall
reflect upon the student's work and describe research in the field of
cheminformatics and related sciences. Winning posters will be marked =
"Winner
of the CINF-Elsevier MDL Academic Scientific Excellence" at the poster
session.=20

=20

Guenter Grethe

=20

=20

=20

About Elsevier MDL

=20

Elsevier MDL provides informatics, database and workflow solutions that
accelerate successful life sciences R&D by improving the speed and =
quality
of scientists' decision making. Researchers around the world depend on
Elsevier MDL for innovative and reliable discovery informatics software
solutions and services augmented by 400 Elsevier chemistry and life =
sciences
journals and related products. For more information, visit www.mdl.com
<http://www.mdl.com/>=20

=20

=20

=20

=20

---

Osman F, G=FCner, PhD

Principal, Turquoise Consulting

oguner-*-turquoisecons.com=20

http://www.turquoisecons.com=20

Skype: turquoisecons

=20

=20


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face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>This is a reminder =
that the
deadline for abstract submission for the scholarship awards (see below) =
is
November 17, 2006.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
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style=3D'font-size:10.0pt;font-family:"Courier New"'>CINF Scholarship =
for
Scientific Excellence Sponsored by Elsevier =
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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>The scholarship =
program of
the Division of Chemical Information (CINF) of the American Chemical =
Society
(ACS) funded by Elsevier MDL is designed to reward graduate and =
postdoctoral
students in chemical information and related sciences for scientific =
excellence
and to foster their involvement in CINF.=A0 =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Five scholarships =
valued at
$1,000 each will be presented at the 233rd ACS National Meeting in =
<st1:City
w:st=3D"on"><st1:place w:st=3D"on">Chicago</st1:place></st1:City>, March =
25 - March
29, 2007. Applicants must be enrolled at a certified college or =
university, and
they will present a poster during the Sci-Mix session at the National =
Meeting.=A0
Abstracts for the poster must be submitted electronically through OASYS. =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>To apply, please =
inform the
Chair of the selection committee, Guenter Grethe at ggrethe-*-comcast.net =
that
you are applying for a scholarship. Submit your abstract at <a
href=3D"http://oasys.acs.org/acs/233nm/cinf/papers/index.cgi">http://oasy=
s.acs.org/acs/233nm/cinf/papers/index.cgi</a>
by clicking on Sci-Mix Posters (at the lower part of the page). To enter =
your
abstract, just follow the instructions.=A0 The deadline for submitting =
an
abstract to OASYS is November 17, 2006.=A0 Additionally, please send a =
2,000-word
abstract describing the work to be presented in electronic form to the =
Chair of
the selection committee by January 15, 2007.=A0 Any questions related to =
applying
for one of the scholarships should be directed to the same e-mail =
address.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Winners will be =
chosen based
on contents, presentation and relevance of the poster and they will be
announced at the meeting.=A0 The contents shall reflect upon the =
student's work
and describe research in the field of cheminformatics and related =
sciences.
Winning posters will be marked &quot;Winner of the CINF-Elsevier MDL =
Academic
Scientific Excellence&quot; at the poster session. =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Guenter =
Grethe<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>About Elsevier =
MDL<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Elsevier MDL =
provides
informatics, database and workflow solutions that accelerate successful =
life
sciences R&amp;D by improving the speed and quality of scientists' =
decision
making. Researchers around the world depend on Elsevier MDL for =
innovative and reliable
discovery informatics software solutions and services augmented by 400 =
Elsevier
chemistry and life sciences journals and related products. For more
information, visit <a href=3D"www.mdl.com">www.mdl.com</a> &lt;<a
href=3D"http://www.mdl.com/">http://www.mdl.com/</a>&gt; =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</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 =
style=3D'font-size:10.0pt;
font-family:Arial'>---</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Osman F, G=FCner, PhD</span></font><o:p></o:p></p>

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

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><a =
href=3D"mailto:oguner-*-turquoisecons.com">oguner-*-turquoisecons.com</a>&nbs=
p;</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><a =
href=3D"http://www.turquoisecons.com">http://www.turquoisecons.com</a>&nb=
sp;</span></font><o:p></o:p></p>

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

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>&nbsp;</span><o:p></o:p></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
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From owner-chemistry@ccl.net Thu Oct 19 13:50:00 2006
From: "Osman Guner oguner:-:turquoisecons.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: 2008 Herman Skolnik Award - call for nominations ...
Message-Id: <-32839-061019014105-4028-7rEgPLE7azMmAqvxC79B3g:+:server.ccl.net>
X-Original-From: "Osman Guner" <oguner:turquoisecons.com>
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Sent to CCL by: "Osman Guner" [oguner-*-turquoisecons.com]

This is a multi-part message in MIME format.

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2008 Herman Skolnik Award - Call for Nominations

=20

=20

=20

The ACS Division of Chemical Information established this Award to =
recognize
outstanding contributions to and achievements in the theory and practice =
of
chemical information science. The Award is named in honor of the first
recipient, Herman Skolnik.=20

=20

By this Award, the Division of Chemical Information is committed to
encouraging the continuing preparation, dissemination and advancement of
chemical information science and related disciplines through individual =
and
team efforts. Examples of such advancement include, but are not limited =
to,
the following:=20

=20

*     Design of new and unique computerized information systems;=20

*     Preparation and dissemination of chemical information;=20

*     Editorial innovations;=20

*     Design of new indexing, classification, and notation systems;=20

*     Chemical nomenclature;=20

*     Structure-activity relationships; and=20

*     Numerical data correlation and evaluation.=20

*     Advancement of knowledge in the field=20

=20

The Award consists of a $3000 honorarium and a plaque. The recipient is
expected to give an address at the time of the Award presentation. In =
recent
years, the Award Symposium has been organized by the recipient.=20

=20

Nominations for the Herman Skolnik Award should describe the nominee's
contributions to the field of chemical information and should include
supportive materials such as a biographical sketch and a list of
publications and presentations. Three seconding letters are also =
required.

Nominations and supporting material should be sent by email to me
(ggrethe]![comcast.net). Paper submissions are no longer acceptable. The
deadline for nominations for the 2008 Herman Skolnik Award is June 1, =
2007.=20

=20

Guenter Grethe, CINF Awards Chair

=20

=20

=20

=20

=20

=20

=20

Dr. Guenter Grethe

352 Channing Way

Alameda, CA 94502-7409

Tel/Fax: 510-865-5152

Mobile: 510-333-7526

e-mail: ggrethe]![comcast.net

=20

=20

=20

---

Osman F, G=FCner, PhD

Principal, Turquoise Consulting

oguner]![turquoisecons.com=20

http://www.turquoisecons.com=20

Skype: turquoisecons

=20

=20


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<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>2008 Herman Skolnik =
Award -
Call for Nominations<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>The ACS Division of =
Chemical
Information established this Award to recognize outstanding =
contributions to
and achievements in the theory and practice of chemical information =
science.
The Award is named in honor of the first recipient, Herman Skolnik. =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>By this Award, the =
Division
of Chemical Information is committed to encouraging the continuing =
preparation,
dissemination and advancement of chemical information science and =
related
disciplines through individual and team efforts. Examples of such =
advancement
include, but are not limited to, the following: =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Design of new and
unique computerized information systems; <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Preparation and
dissemination of chemical information; <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Editorial innovations;
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Design of new
indexing, classification, and notation systems; =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Chemical nomenclature;
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Structure-activity
relationships; and <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Numerical data
correlation and evaluation. <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>*=A0=A0=A0=A0 =
Advancement of
knowledge in the field <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>The Award consists =
of a
$3000 honorarium and a plaque. The recipient is expected to give an =
address at
the time of the Award presentation. In recent years, the Award Symposium =
has
been organized by the recipient. <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Nominations for the =
Herman
Skolnik Award should describe the nominee's contributions to the field =
of
chemical information and should include supportive materials such as a
biographical sketch and a list of publications and presentations. Three
seconding letters are also required.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Nominations and =
supporting
material should be sent by email to me (ggrethe]![comcast.net). Paper =
submissions
are no longer acceptable. The deadline for nominations for the 2008 =
Herman
Skolnik Award is June 1, 2007. <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Guenter Grethe, =
CINF Awards
Chair<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Dr. Guenter =
Grethe<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><st1:Street =
w:st=3D"on"><st1:address
 w:st=3D"on"><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;
  font-family:"Courier New"'>352 Channing =
Way</span></font></st1:address></st1:Street><font
size=3D2 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><st1:place =
w:st=3D"on"><st1:City
 w:st=3D"on"><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;
  font-family:"Courier New"'>Alameda</span></font></st1:City><font =
size=3D2
 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New"'>, <st1:State
 w:st=3D"on">CA</st1:State> <st1:PostalCode =
w:st=3D"on">94502-7409</st1:PostalCode></span></font></st1:place><font
size=3D2 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Tel/Fax: =
510-865-5152<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><st1:place =
w:st=3D"on"><st1:City
 w:st=3D"on"><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;
  font-family:"Courier =
New"'>Mobile</span></font></st1:City></st1:place><font
size=3D2 face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New"'>:
510-333-7526<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>e-mail: =
ggrethe]![comcast.net<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'><o:p>&nbsp;</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 =
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 =
style=3D'font-size:10.0pt;
font-family:Arial'>---</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Osman F, G=FCner, PhD</span></font><o:p></o:p></p>

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

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><a =
href=3D"mailto:oguner]![turquoisecons.com">oguner]![turquoisecons.com</a>&nbs=
p;</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><a =
href=3D"http://www.turquoisecons.com">http://www.turquoisecons.com</a>&nb=
sp;</span></font><o:p></o:p></p>

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

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>&nbsp;</span><o:p></o:p></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

</div>

</body>

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From owner-chemistry@ccl.net Thu Oct 19 14:24:00 2006
From: "Sergio Emanuel Galembeck segalemb * usp.br" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Laplacian and AIM
Message-Id: <-32840-061019135422-4485-gOj10RHV9tZ2TWi9MXu0wA-,-server.ccl.net>
X-Original-From: Sergio Emanuel Galembeck <segalemb-*-usp.br>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Thu, 19 Oct 2006 14:54:14 -0300
MIME-Version: 1.0


Sent to CCL by: Sergio Emanuel Galembeck [segalemb|*|usp.br]
Mateusz,

       Probably the computed quantity is not the Laplacian, but L,
and L = -Laplacian/4.

                     Best regards,

                              Sergio

Citando "Mateusz Witkowski big_mateo[*]inbox.com" <owner-chemistry*ccl.net>:

> Sent to CCL by: Mateusz Witkowski [big_mateo a inbox.com]
> Dear CCLers,
> My question goes probably to those of you who works with the AIM2000
> program.
> 
> I'm trying to use this program in order to classify vdW interactions - mainly
> HBs. 
> As we know it is possible based on the generally accepted rules concerning
> the values of ED and its Laplacian at the BCPs.
> 
> I've started with the test case - water dimer {mp2/6-31+G(d)}, since there is
> HB for sure, but I found a negative value of Laplacian.
> In the literature, there are certain criteria for HB:
> ED (0.002-0.035 au)
> Laplacian (0.024-0.139 au)
> 
> In my case these values are 0.029 and -0.023, respectively. ED is OK but
> Laplacian is not.
> 
> Could anyone comment on that? What should be done, step by step? In the main
> menu I can choose between ED and Laplacian and obtain different values. Which
> of them should be taken in my case?
> 
> I will appreciate your help.
> TIA
> Mateo> 
> 
> 
>


From owner-chemistry@ccl.net Thu Oct 19 18:37:01 2006
From: "Arnab Chakrabarty r.arnab!A!gmail.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: rigid body MD
Message-Id: <-32841-061019182100-2119-HYdNtXetJS2ps197Pd3RZA*|*server.ccl.net>
X-Original-From: Arnab Chakrabarty <r.arnab__gmail.com>
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Date: Thu, 19 Oct 2006 17:20:55 -0500
MIME-Version: 1.0


Sent to CCL by: Arnab Chakrabarty [r.arnab,,gmail.com]
Hi,
      You can try LAMMPS too.

http://lammps.sandia.gov

See keyword 'fix_rigid'.

Thanks
Arnab