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Date: Thu, 27 Jul 2000 11:45:14 +0100
From: Michael Brunsteiner <m.brunsteiner@ucl.ac.uk>
Organization: University College London
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Subject: CCL: Re: Dielectric in Charmm
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"Xiang(Simon) Wang" wrote:
> 
> Dear CCLers,
> 
> When setting up the dielectric constant in charmm, what's the difference
> between [ EPS real ] and [ E14Factor real ]?

i believe that E14Factor only applies to 1-4 interactions, 
i.e. interactions between atoms in the same molecule separated by 
three bonds ... however, it is questionable to set these parameters
to a value other than one anyway ... 
i'd always let EPS = E14Factor = 1.0 and use Ewald summation.

mic


 
===========================================================
Writing software is more fun than working.

----------------------------------------
Michael Brunsteiner
Centre for Theoretical and Computational Chemistry
University College London
20 Gordon Street, London WC1H 0AJ,  U.K.
mailto:m.brunsteiner@ucl.ac.uk
http://www.unet.univie.ac.at/~a8805193
----------------------------------------

From chemistry-request@server.ccl.net  Thu Jul 27 08:58:23 2000
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> Check out  http://www.mdli.com/crossfire2000 for more details about:
> 
> - Key features of CrossFire 2000 which will be released in August
> 
> - Global CrossFire 2000 Roadshows:
> MDL invites CrossFire users to attend introductory presentations showing
> the new features. Please register now for this free event. Space is
> limited.
> 
> - See CrossFire 2000 at Drug Discovery Technology and Fall ACS:
> MDL will exhibit at the Drug Discovery Technology Conference in Boston,
> MA, from August 14-16, 2000 (stand no. 712), and at the ACS Meeting in
> Washington, D.C., from August 21-23, 2000 (stand no. 341). We will
> highlight solutions that reflect our commitment to help you build a
> comprehensive discovery informatics enterprise. Please come and visit us.
> We also welcome you to our suite in the Grand Hyatt Washington on
> Wednesday, August 23, 2000. Please register through our web site.
> 
> 
> With best regards,
> The CrossFire Team
> 

From chemistry-request@server.ccl.net  Wed Jul 26 19:35:43 2000
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Subject: real world problem sizes for Beowulf clusters
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This has been originated by a Beowulf list subscriber's challenge as
to how frequently people are using 1000-node sized applications in
real life. I thought CCL might be interested, hence the summary.

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

From: Christopher Hogue <hogue@mshri.on.ca>
Sender: beowulf-admin@beowulf.org
CC: beowulf <beowulf@beowulf.org>
Subject: Re: new SGI Origin & Onyx 3k?
Date: Wed, 26 Jul 2000 18:51:12 -0400

Hi Folks,

Sorry Wes, I'm with Greg on this one. To work with protein structure,
folding and docking drugs, I have 216 CPUS and I could easily use 10 or
100 times more for my "production runs".  This isn't for bragging
rights. For me it's for being able to design new and better medicines
with fewer side effects.  

---------------------------------------
Christopher W.V. Hogue, Ph.D.
Samuel Lunenfeld Research Institute
Mt. Sinai Hospital 600 University Ave.
Toronto Ontario Canada M5G 1X5
(416) 586-4800 xt2866
fax (416) 586-8857

hogue@mshri.on.ca

http://bioinfo.mshri.on.ca


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
From: "Morton, Scott" <Morton@hess.com>
Sender: beowulf-admin@beowulf.org
To: "'W Bauske'" <wsb@paralleldata.com>
Cc: "'beowulf@beowulf.org'" <beowulf@beowulf.org>
Subject: RE: new SGI Origin & Onyx 3k?
Date: Wed, 26 Jul 2000 18:14:13 -0500


Wes Bauske wrote:
>Note the "Like to have". Also, you don't address the first
>question so I'll assume you agree people don't do that unless
>it's for benchmarks from your statement.

>Benchmarks at that scale are for bragging rights. Similar to
>IBM's news releases on ASCI White. Amusing but it doesn't
>relate to production runs.

At Amerada Hess (a medium-sized oil company), we have a mildly hetrogeneous
beowulf with over 350 cpus, and I develop seismic imaging codes which I run
routinely on over 300 cpus.  These _aren't_ benchmarks.

While we aren't at 1000 cpus (yet), we're clearly well above the 4-128 cpu
range.

Scott Morton
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

From: Matthias Troyer <troyer@itp.phys.ethz.ch>
Sender: beowulf-admin@beowulf.org
To: beowulf@beowulf.org
Subject: Re: new SGI Origin & Onyx 3k?
Date: Wed, 26 Jul 2000 17:11:33 -0600

W Bauske wrote:
> Greg Lindahl wrote:
> > > Exactly how often do you think people want to run 1000 nodes on
> > > a single problem? When was the last time you did that?
> >
> > For the customers I'd like to have, frequently.
> >
> 
> Note the "Like to have". Also, you don't address the first
> question so I'll assume you agree people don't do that unless
> it's for benchmarks from your statement.

We are actually routinely running production codes on several hundred
nodes, and are devloping codes that will need 1000 nodes AND a fast
network for a single problem. Our 500 CPU Beowulf cluster is just not 
the right choice for some problems.

Matthias Troyer

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

From: "Greg Lindahl" <glindahl@hpti.com>
Sender: beowulf-admin@beowulf.org
To: "W Bauske" <wsb@paralleldata.com>, "beowulf" <beowulf@beowulf.org>
Subject: RE: new SGI Origin & Onyx 3k?
Date: Wed, 26 Jul 2000 18:50:50 -0400

> > For the customers I'd like to have, frequently.
>
> Note the "Like to have". Also, you don't address the first
> question so I'll assume you agree people don't do that unless
> it's for benchmarks from your statement.

Wes, I have no interest in getting into a dicksize flamewar. All I wanted to
do was make the pithy comment that SGI shouldn't call it scalable if it only
goes small. If you think I'm unqualified to make an off-the-cuff remark,
please feel free to ignore it.

There are people who DO use 1,000+ nodes for non-benchmark purposes. I DO
work with them already. I don't think my experience is very relevant to
making comments about scalability; anyone can look at the Top500 list and
other sources and get an idea where supercomputing is going.

-- g


From chemistry-request@server.ccl.net  Wed Jul 26 19:08:16 2000
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From: "Alexandre Hocquet" <hocquet@hotmail.com>
To: jsl@virgil.ruc.dk
Cc: chemistry@ccl.net
Subject: philosophy of computational chemistry"
Date: Wed, 26 Jul 2000 23:06:14 GMT
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dear jens,
You may be interested in the last release of the journal "foundations of 
chemistry" (i dont have the exact reference but you may find it at 
http://www.wkap.nl/journalhome.htm/1386-4238). Its editor in chief, eric 
scerri, deals with the subject of "molecular orbital vision".

Your argued your point was not philosophical but for the people that are 
interested :

Talking about philosophy of computational chemistry, this journal is 
certainly an interesting resource as can be Hyle 
(http://www.uni-karlsruhe.de/~philosophie/hyle.html), edited by Joachim 
Schummer. These two young journals deal with philosophical aspects of 
chemistry from the point of view of chemists AND philosophers and some 
articles deal with theoretical and computational chemistry. Another valuable 
resource is the PHILCHEM mailing list (
http://www.cla.sc.edu/Phil/faculty/baird/philch.htm).

Last, i am myself in the process of adressing the subject of a "philosophy 
of computational chemistry" in a sociological manner. i intend to ask the 
CCLers what they think (this will be done in september, to maximise 
response) by asking to fill a questionnaire, just like i did it in June at 
the ICQC (International Conference on Quantum Chemistry) in Menton. The 
results will be submitted for publication in one of the two mentionned 
journals. I can send to anyone interested the abstract of the poster 
accompanying the survey in Menton.

Sincerely,

------------------------------------------------------------
Alexandre HOCQUET
Laboratoire de Physicochimie Biomoléculaire et Cellulaire
ESA CNRS 7033
hocquet@lpbc.jussieu.fr
Fax: 0144277560
(do not dial first 0 from abroad)
LPBC, case courrier 138
4 Place Jussieu, 75252 PARIS Cedex 05 France
------------------------------------------------------------


________________________________________________________________________
Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com



From chemistry-request@server.ccl.net  Thu Jul 27 01:49:26 2000
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Date: Wed, 26 Jul 2000 22:47:03 PDT
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Hi, CCLers
I need some information on the calculation of UV-spectrum for a linear 
conjugated polymer. Will DFT be too expensive on this? Any suggestion is 
welcome.
With regards,
Eric
________________________________________________________________________
Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com



From chemistry-request@server.ccl.net  Thu Jul 27 06:19:57 2000
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Subject: Quantum self-similarity measures
Date: Thu, 27 Jul 2000 17:16:19 +0700
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Dear all,

Does anyone know Molecular Quantum Similarity or Molecular Similarity =
Measures ?
Where I may get more information and software?

Thank you in advance,

Phung Quan


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Similarity or Molecular Similarity Measures ?</FONT></DIV>
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software?<BR><BR>Thank you in advance,<BR><BR>Phung=20
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From chemistry-request@server.ccl.net  Thu Jul 27 11:30:58 2000
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To: CHEMISTRY@ccl.net
From: Don Gregory <dgregory@msi.com>
Subject: Re: CCL:Dielectric in Charmm
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Hi Michael, and Xiang,
I would only slightly disagree with Michael's statement that
"it is questionable to set these parameters to a value other than one"
in that what one should generally use, are those parameters that
were used to optimize the force-field originally.
If certain partial chargers, and/or vdw terms were adjusted with
an E14FAC set to 0.5, and then you use it at 1.0, one runs the
risk of over evaluating those terms.
In CHARMm, one can see the 'recommended' parameter
values by looking at the 'NBONDED' command section in the text
version of the parameter file.
Hope this helps!
Don Gregory


At 11:45 AM 7/27/00 +0100, Michael Brunsteiner wrote:
>"Xiang(Simon) Wang" wrote:
> >
> > Dear CCLers,
> >
> > When setting up the dielectric constant in charmm, what's the difference
> > between [ EPS real ] and [ E14Factor real ]?
>
>i believe that E14Factor only applies to 1-4 interactions,
>i.e. interactions between atoms in the same molecule separated by
>three bonds ... however, it is questionable to set these parameters
>to a value other than one anyway ...
>i'd always let EPS = E14Factor = 1.0 and use Ewald summation.
>
>mic
>
>
>
>===========================================================
>Writing software is more fun than working.
>
>----------------------------------------
>Michael Brunsteiner
>Centre for Theoretical and Computational Chemistry
>University College London
>20 Gordon Street, London WC1H 0AJ,  U.K.
>mailto:m.brunsteiner@ucl.ac.uk
>http://www.unet.univie.ac.at/~a8805193
>----------------------------------------
>
>-= This is automatically added to each message by mailing script =-
>CHEMISTRY@ccl.net -- To Everybody    |   CHEMISTRY-REQUEST@ccl.net -- To 
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>
>

Dr. Don Gregory (dgregory@msi.com)
CHARMm Product Marketing Manager
Molecular Simulations Inc.
9685 Scranton Rd.
San Diego, CA  92121
(858) 799-5331     http://www.msi.com
Mobile Ph.:  (619) 200-3613



From chemistry-request@server.ccl.net  Thu Jul 27 11:49:31 2000
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Here is a computational cheistry poistion we are advertisng. May I ask you to
post this on the CCL? The attachment was written using WORD98.

Thank you,

Kenny Lipkowitz


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Purdue University, 402 North Blackford, Indianapolis, IN 46202. To ensure full
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----=_Mac-Part of a AppleDouble file----

----=_Thursday, July 27, 2000 11:06 AM--



From chemistry-request@server.ccl.net  Thu Jul 27 18:45:46 2000
Received: from rmx452-mta.mail.com (rmx452-mta.mail.com [165.251.48.46])
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Message-ID: <380740160.964737943096.JavaMail.root@web142-mc.mail.com>
Date: Thu, 27 Jul 2000 18:45:42 -0400 (EDT)
From: nicolas  saettel <nicolas@chemist.com>
To: chemistry@ccl.net
Subject: IRC in Reverse
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Hi all from a new member,
I am running an IRC calculation, which stopped before I reached the actual
minima, so I restarted it with the restart option.
Unfortunately, I cannot do it in the REVERSE direction. It does not want to.
IOP(1/22=2) does the same thing: it keeps running in the FORWARD
direction...
Do you know any tricks?
Thanks in advance
Nicolas Saettel
University of Notre Dame
nicolas@chemist.com


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