From owner-chemistry@ccl.net Sat Aug  4 07:07:00 2007
From: "Joseph M Leonard jleonard42-x-gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Freezing Atoms
Message-Id: <-34876-070804001425-12816-jShlJeYtnjKXGtLCg6zBpQ^server.ccl.net>
X-Original-From: "Joseph M Leonard" <jleonard42|gmail.com>
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Date: Fri, 3 Aug 2007 23:12:02 -0400
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Sent to CCL by: "Joseph M Leonard" [jleonard42===gmail.com]
Can you determine whether the frozen atoms move relative to each
other?  I forget whether freezing them means to keep them at the same
world coordinates as the input file or whether it's merely "don't use
them in the calculation".  If the molecule's reoriented, the frozen
atoms have to move in the latter case...

If this is a molecule you can release externally, send it to support
and see what they say.  In mechanics, it would be a quick
calculation...

Joe

On 8/3/07, Sina T reli sinatureli:_:gmail.com <owner-chemistry,,ccl.net> wrote:
>
> Sent to CCL by: "Sina  T  reli" [sinatureli|gmail.com]
> Hello,
>
> I have a problem with freezing atoms in spartan. When I freeze them and perform molecular mechanics calculations, the frozen atoms move all around. I am sure that none of the atoms overlap with each other or are in extreme proximities... (Someone told me that, it could have happened due to unacceptable placement of atoms). I am afraid that it might do the same thing with SE calculations too so before moving to SE calculations I want to fix this problem and understand why it happens. I hope you can help me with this matter... Also is there any other program where we can freeze atoms and do SE calculations? Thanks>
>
>
>


From owner-chemistry@ccl.net Sat Aug  4 12:22:00 2007
From: "John McKelvey jmmckel**gmail.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: Intel quad core processors
Message-Id: <-34877-070804115956-2634-NH8x1V7EVdyEWGFmzTqLiw~~server.ccl.net>
X-Original-From: "John McKelvey" <jmmckel:+:gmail.com>
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Sent to CCL by: "John McKelvey" [jmmckel|gmail.com]
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Hello,

Has anyone tried Intel quad core processors?  Opinions?

Thanks!

John McKelvey

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Hello,<br><br>Has anyone tried Intel quad core processors?&nbsp; Opinions?<br><br>Thanks!<br><br>John McKelvey<br>

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From owner-chemistry@ccl.net Sat Aug  4 13:46:00 2007
From: "Rick Venable venabler*_*nhlbi.nih.gov" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Intel quad core processors
Message-Id: <-34878-070804134314-14619-jlUltBETU9GHygd08cKpDQ() server.ccl.net>
X-Original-From: Rick Venable <venabler ~~ nhlbi.nih.gov>
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Sent to CCL by: Rick Venable [venabler_+_nhlbi.nih.gov]
> This message is in MIME format. Since your mail reader does not understand
this format, some or all of this message may not be legible.

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I don=B9t have numbers, and may not be able to provide them, but a couple
scientists in our lab ran some benchmarks with both MD (CHARMM) and ab
initio codes (Q-chem, GAMESS).  The results led to choosing the Intel
=8CClovertown=B9 processors for our new set of cluster nodes over dual core
Opteron. I was told the QM codes in particular performed well, which
influenced the choice.  Price/performance and available hardware supporting
a high bandwidth interconnect (InfiniBand in this case) were factors in the
decision as well.

The AMD Barcelona processor was not yet available, and we had to meet budge=
t
deadlines ...

--=20
Rick Venable        29/500
Membrane Biophysics Section
NIH/NHLBI Lab. of Computational Biology
Bethesda, MD  20892-8014   U.S.A.
(301) 496-1905   venabler AT nhlbi*nih*gov


On 8/4/07 10:05 AM, "John McKelvey jmmckel**gmail.com"
<owner-chemistry\a/ccl.net> wrote:

> Hello,
>=20
> Has anyone tried Intel quad core processors?  Opinions?
>=20
> Thanks!
>=20
> John McKelvey
>=20





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<HTML>
<HEAD>
<TITLE>Re: CCL: Intel quad core processors</TITLE>
</HEAD>
<BODY>
<FONT FACE=3D"Palatino"><SPAN STYLE=3D'font-size:14.0px'>I don&#8217;t have num=
bers, and may not be able to provide them, but a couple scientists in our la=
b ran some benchmarks with both MD (CHARMM) and ab initio codes (Q-chem, GAM=
ESS). &nbsp;The results led to choosing the Intel &#8216;Clovertown&#8217; p=
rocessors for our new set of cluster nodes over dual core Opteron. I was tol=
d the QM codes in particular performed well, which influenced the choice. &n=
bsp;Price/performance and available hardware supporting a high bandwidth int=
erconnect (InfiniBand in this case) were factors in the decision as well.<BR=
>
<BR>
The AMD Barcelona processor was not yet available, and we had to meet budge=
t deadlines ...<BR>
<BR>
-- <BR>
Rick Venable &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;29/500<BR>
Membrane Biophysics Section<BR>
NIH/NHLBI Lab. of Computational Biology<BR>
Bethesda, MD &nbsp;20892-8014 &nbsp;&nbsp;U.S.A.<BR>
(301) 496-1905 &nbsp;&nbsp;venabler AT nhlbi*nih*gov<BR>
<BR>
<BR>
On 8/4/07 10:05 AM, &quot;John McKelvey jmmckel**gmail.com&quot; &lt;owner-=
chemistry\a/ccl.net&gt; wrote:<BR>
<BR>
</SPAN></FONT><BLOCKQUOTE><FONT FACE=3D"Palatino"><SPAN STYLE=3D'font-size:14.0=
px'>Hello,<BR>
<BR>
Has anyone tried Intel quad core processors? &nbsp;Opinions?<BR>
<BR>
Thanks!<BR>
<BR>
John McKelvey<BR>
<BR>
</SPAN></FONT></BLOCKQUOTE><FONT FACE=3D"Palatino"><SPAN STYLE=3D'font-size:14.=
0px'><BR>
<BR>
<BR>
</SPAN></FONT>
</BODY>
</HTML>


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From owner-chemistry@ccl.net Sat Aug  4 18:20:00 2007
From: "Dave Hose anthrax_brothers_+_hotmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Freezing Atoms
Message-Id: <-34879-070804181828-30062-eDAy5arUVRUdMo0s1jdFiw^_^server.ccl.net>
X-Original-From: "Dave  Hose" <anthrax_brothers###hotmail.com>
Date: Sat, 4 Aug 2007 18:18:25 -0400


Sent to CCL by: "Dave  Hose" [anthrax_brothers~!~hotmail.com]
Have you checked the "Subject To: Frozen Atoms" box in the calculations set up dialogue box?  You 
may have marked the atoms as frozen in the GUI, but the calculation will ignore these frozen atoms 
unless told otherwise.

Regards,

Dave.

>Hello,
>
>I have a problem with freezing atoms in spartan. When I freeze them and perform
>molecular mechanics calculations, the frozen atoms move all around. I am sure
>that none of the atoms overlap with each other or are in extreme proximities...
>(Someone told me that, it could have happened due to unacceptable placement of
>atoms). I am afraid that it might do the same thing with SE calculations too so
>before moving to SE calculations I want to fix this problem and understand why
>it happens. I hope you can help me with this matter... Also is there any other
>program where we can freeze atoms and do SE calculations? Thanks


From owner-chemistry@ccl.net Sat Aug  4 19:41:00 2007
From: "Roi Baer roi.baer[]huji.ac.il" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: 2007 Gentner Symposium: Time-Dependent Density-Functional Theory
Message-Id: <-34880-070804192054-24472-7jb4iJb3bU5U1Mj7msU9vw|*|server.ccl.net>
X-Original-From: "Roi  Baer" <roi.baer(a)huji.ac.il>
Date: Sat, 4 Aug 2007 19:20:50 -0400


Sent to CCL by: "Roi  Baer" [roi.baer||huji.ac.il]
Dear Colleagues,
 
It is our pleasure to announce the forthcoming 2007 Minerva-Gentner Symposium on: 
"Time-Dependent Density-Functional Theory and Applications" 
(see our website: http://www.fh.huji.ac.il/symposium). 

SCOPE
Many of the fundamental processes in nature involve intricate dynamics of electrons in materials under complex circumstances. Time dependent density functional theory (TDDFT) is emerging as one of the most practical and accurate theoretical approaches for studying such systems. The success of TDDFT stems from an advantageous  combination of rigor (being based on a formally exact theory of interacting many-body quantum systems) and simplicity (circumventing the full many-body wave function). The existing approximations involved in the practical application of TDDFT have already proven that the method is of great utility. However, there are still open problems, phenomena which are not properly described or understood.
The purpose of the symposium is to discuss the latest developments in time-dependent density functional theory, its implementation and its applications. The participants will focus on:
 Open theoretical problems challenging TDDFT approaches
 Methods of solution, in particular new functionals and approaches
 New implementations
 Novel/unique applications of TDDFT 
IMPORTANT DATES
October 1, 2007 	Deadline for Submission of Abstracts 
October 30, 2007	Notification of Acceptance of Abstracts
November 1, 2007	Deadline for Registration
December 16 - 21, 2007	The 2007 Minerva-Gentner Symposium

Invited Speakers:	 	 
N. Argaman; E. Gross; D. Neuhauser; G. Seifert;M. Baer; O. Hod; T. Niehaus, D. Tannor, Y. Band, R. Kosloff, A. Nitzan, I. Tokatly, D. Bauer, D. J. Kouri, E. Pehlke, C. Ullrich, K. Burke, L. Kronik, O. Prezhdo, R. van Leeuwen, E. Carter, A. Krylov, P.-G. Reinhard, G. Vignale, M. di Ventra, S. Kmmel, A. Rubio, K. Yabana, B. Dunietz, S. Kurth, P. Saalfrank, W. Yang, F. Evers, Y. Kurzweil, A. Savin, A. Grling, J. Martin, J. Schirmer,	 
S. Grimme, Y. Meir, G. Scuseria, 

SITE INFORMATION
The symposium will take place at the Hilton Queen of Sheba Hotel in Eilat, Israel, overlooking Israel's Red Sea Riviera, between December 16-21, 2007. 
Located by the beach, with the blue waters of the Red Sea on its front and the Red Mountains of the Edom and the Negev on its surrounding, this luxury site includes a spa and swimming pool, where one can enjoy constant sun and mild winter temperatures (max. ~22C). Eilat, Israel's southernmost city, can be accessed directly by commercial flights.

A world-class series of speakers have already confirmed their prospective participation in the symposium. We look forward to welcoming you as well to this cutting-edge event, in this exciting location.
For further details, see our website: http://www.fh.huji.ac.il/symposium

The Organizing Committee:

Roi Baer (The Hebrew University Jerusalem)
Andreas Goerling  (Universitt Erlangen)
Eberhard K.U. Gross (Freie Universitt Berlin)
Leeor Kronik (The Weizmann Institute of Science)
Eran Rabani (Tel Aviv University)


From owner-chemistry@ccl.net Sat Aug  4 23:29:00 2007
From: "Yousef Sharifi ysharifi=gmail.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: number of unpaird electron
Message-Id: <-34881-070804232134-11797-uafE97op/TVUn4U1s3BiuA+/-server.ccl.net>
X-Original-From: "Yousef Sharifi" <ysharifi%%gmail.com>
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Sent to CCL by: "Yousef Sharifi" [ysharifi]~[gmail.com]
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Is there anyway to estimate the number of unpaired electron for a priodic
structure like Fe100?

Thanks

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<div>Is there anyway to estimate the number of unpaired electron for a priodic structure like Fe100?&nbsp;</div>
<div>&nbsp;</div>
<div>Thanks</div>
<div>&nbsp;</div>
<div>&nbsp;<br><br>&nbsp;</div>

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