From chemistry-request@ccl.net Mon Mar  1 02:56:34 2004
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Date: Sun, 29 Feb 2004 23:57:57 -0800 (PST)
From: Bruno Sopko <b_sopko{at}yahoo.com>
Subject: Re: CCL:Question on using AutoDock 3.0
To: Jerry Ebalunode <jebalunode{at}UH.EDU>, chishotr{at}whitman.edu,
   chemistry{at}ccl.net
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I personaly use bash, but autodock3 works under all shells (tested).
It is neccessary to set AUTODOCK_UTI environmenty variable to the autodock directory.
(.bashrc file in the home directory:
export AUTODOCK_UTI="your/autodock_directory"
)
The problems I have encounterd are:
1)addsol.c - some changes had to be done as the "pdbq reading part" was no flexible enough.
2)mol2pdbq script does not work under my environment, but "autotors -m" works fine, so
there was no reason to do anything about it.
 
Hope, this will solve your problems.
 
Bruno

Jerry Ebalunode <jebalunode{at}UH.EDU> wrote:
What is your default unix shell? Is it bash , csh or tcsh? 


On Thursday 26 February 2004 01:25 am, Bruno Sopko wrote:
> I am afraid you will have to recompile the source code. It should work.
>
> Bruno Sopko
>
> chishotr{at}whitman.edu wrote:
>
> I am attempting to use AutoDock 3.0 free of charge from Scripps in order to
> do molecular docking and modeling and am having a bit of trouble. I am
> using a MacOS X platform, and have downloaded and located the appropriate
> executables, but am unable to get them to run. When I click on the
> "AutoDock" executable, it brings up a Unix terminal with the following
> message:
>
> Last login: Mon Feb 23 11:39:35 on ttyp1
> /Users/biology/Desktop/autodock3; exit
> Welcome to Darwin!
> SCI-317-03:~ biology$ /Users/biology/Desktop/autodock3; exit
> Segmentation fault
> logout
> [Process completed]
>
>
> Does anyone have any information that could help me with this problem? My
> Unix knowledge is fairly limited, so any relevant information would be much
> appreciated. Thank you very much for your help.
>
> Tyler Chisholm
> Whitman College
> Walla Walla, WA 99362
>
> --------------------------------------------------
> This mail sent through Whitman College Webmail 3.1
>
>
> and send your message to: CHEMISTRY{at}ccl.net
>
> HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs
>
> Jan Labanowski, jlabanow{at}nd.edu (read about it on CCL Home Page)
>
>
>
>
>
>
> ---------------------------------
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-- 
Cheers,

Jerry Ebalunode
Graduate Research Assistant
RM 402F Houston Science Center
Phone: 713-743-8367
Dept. of Biology and Biochemistry
University of Houston
4800 Calhoun Road
Houston, TX 77204



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<DIV>I personaly use bash, but autodock3 works under all shells (tested).</DIV>
<DIV>It is neccessary to set AUTODOCK_UTI environmenty variable to the autodock directory.</DIV>
<DIV>(.bashrc file in the home directory:</DIV>
<DIV>export AUTODOCK_UTI="your/autodock_directory"</DIV>
<DIV>)</DIV>
<DIV>The problems I have encounterd are:</DIV>
<DIV>1)addsol.c - some changes had to be done as the "pdbq reading part" was no flexible enough.</DIV>
<DIV>2)mol2pdbq script does not work under my environment, but "autotors -m" works fine, so</DIV>
<DIV>there was no reason to do anything about it.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Hope, this will solve your problems.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Bruno<BR><BR><B><I>Jerry Ebalunode &lt;jebalunode{at}UH.EDU&gt;</I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">What is your default unix shell? Is it bash , csh or tcsh? <BR><BR><BR>On Thursday 26 February 2004 01:25 am, Bruno Sopko wrote:<BR>&gt; I am afraid you will have to recompile the source code. It should work.<BR>&gt;<BR>&gt; Bruno Sopko<BR>&gt;<BR>&gt; chishotr{at}whitman.edu wrote:<BR>&gt;<BR>&gt; I am attempting to use AutoDock 3.0 free of charge from Scripps in order to<BR>&gt; do molecular docking and modeling and am having a bit of trouble. I am<BR>&gt; using a MacOS X platform, and have downloaded and located the appropriate<BR>&gt; executables, but am unable to get them to run. When I click on the<BR>&gt; "AutoDock" executable, it brings up a Unix terminal with the following<BR>&gt; message:<BR>&gt;<BR>&gt; Last login: Mon Feb 23 11:39:35 on ttyp1<BR>&gt; /Users/biology/Desktop/autodock3; exit<BR>&gt; Welcome to Darwin!<BR>&gt; SCI-317-03:~ biology$
 /Users/biology/Desktop/autodock3; exit<BR>&gt; Segmentation fault<BR>&gt; logout<BR>&gt; [Process completed]<BR>&gt;<BR>&gt;<BR>&gt; Does anyone have any information that could help me with this problem? My<BR>&gt; Unix knowledge is fairly limited, so any relevant information would be much<BR>&gt; appreciated. Thank you very much for your help.<BR>&gt;<BR>&gt; Tyler Chisholm<BR>&gt; Whitman College<BR>&gt; Walla Walla, WA 99362<BR>&gt;<BR>&gt; --------------------------------------------------<BR>&gt; This mail sent through Whitman College Webmail 3.1<BR>&gt;<BR>&gt;<BR>&gt; and send your message to: CHEMISTRY{at}ccl.net<BR>&gt;<BR>&gt; HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs<BR>&gt;<BR>&gt; Jan Labanowski, jlabanow{at}nd.edu (read about it on CCL Home Page)<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt; ---------------------------------<BR>&gt; Do you Yahoo!?<BR>&gt; Get better spam protection with Yahoo! Mail<BR><BR>-- <BR>Cheers,<BR><BR>Jerry
 Ebalunode<BR>Graduate Research Assistant<BR>RM 402F Houston Science Center<BR>Phone: 713-743-8367<BR>Dept. of Biology and Biochemistry<BR>University of Houston<BR>4800 Calhoun Road<BR>Houston, TX 77204<BR><BR><BR><BR>-= This is automatically added to each message by the mailing script =-<BR>To send e-mail to subscribers of CCL put the string CCL: on your Subject: line<BR>and send your message to: CHEMISTRY{at}ccl.net<BR><BR>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST{at}ccl.net <BR>HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs <BR><BR>If your mail is bouncing from CCL.NET domain send it to the maintainer:<BR>Jan Labanowski, jlabanow{at}nd.edu (read about it on CCL Home Page)<BR>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+<BR><BR><BR><BR><BR></BLOCKQUOTE><p><hr SIZE=1>
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From chemistry-request@ccl.net Fri Feb 27 04:21:16 2004
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Date: Fri, 27 Feb 2004 01:22:17 -0800 (PST)
From: Bruno Sopko <b_sopko{at}yahoo.com>
Subject: Re: CCL:Question on using AutoDock 3.0
To: jebalunode{at}UH.EDU, chishotr{at}whitman.edu, chemistry{at}ccl.net
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All shells should work fine. But I prefer BASH.
B.

Jerry Ebalunode <jebalunode{at}UH.EDU> wrote:
What is your default unix shell? Is it bash , csh or tcsh? 


On Thursday 26 February 2004 01:25 am, Bruno Sopko wrote:
> I am afraid you will have to recompile the source code. It should work.
>
> Bruno Sopko
>
> chishotr{at}whitman.edu wrote:
>
> I am attempting to use AutoDock 3.0 free of charge from Scripps in order to
> do molecular docking and modeling and am having a bit of trouble. I am
> using a MacOS X platform, and have downloaded and located the appropriate
> executables, but am unable to get them to run. When I click on the
> "AutoDock" executable, it brings up a Unix terminal with the following
> message:
>
> Last login: Mon Feb 23 11:39:35 on ttyp1
> /Users/biology/Desktop/autodock3; exit
> Welcome to Darwin!
> SCI-317-03:~ biology$ /Users/biology/Desktop/autodock3; exit
> Segmentation fault
> logout
> [Process completed]
>
>
> Does anyone have any information that could help me with this problem? My
> Unix knowledge is fairly limited, so any relevant information would be much
> appreciated. Thank you very much for your help.
>
> Tyler Chisholm
> Whitman College
> Walla Walla, WA 99362
>
> --------------------------------------------------
> This mail sent through Whitman College Webmail 3.1
>
>
> and send your message to: CHEMISTRY{at}ccl.net
>
> HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs
>
> Jan Labanowski, jlabanow{at}nd.edu (read about it on CCL Home Page)
>
>
>
>
>
>
> ---------------------------------
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> Get better spam protection with Yahoo! Mail

-- 
Cheers,

Jerry Ebalunode
Graduate Research Assistant
RM 402F Houston Science Center
Phone: 713-743-8367
Dept. of Biology and Biochemistry
University of Houston
4800 Calhoun Road
Houston, TX 77204


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<DIV>All shells should work fine. But I prefer BASH.</DIV>
<DIV>B.<BR><BR><B><I>Jerry Ebalunode &lt;jebalunode{at}UH.EDU&gt;</I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">What is your default unix shell? Is it bash , csh or tcsh? <BR><BR><BR>On Thursday 26 February 2004 01:25 am, Bruno Sopko wrote:<BR>&gt; I am afraid you will have to recompile the source code. It should work.<BR>&gt;<BR>&gt; Bruno Sopko<BR>&gt;<BR>&gt; chishotr{at}whitman.edu wrote:<BR>&gt;<BR>&gt; I am attempting to use AutoDock 3.0 free of charge from Scripps in order to<BR>&gt; do molecular docking and modeling and am having a bit of trouble. I am<BR>&gt; using a MacOS X platform, and have downloaded and located the appropriate<BR>&gt; executables, but am unable to get them to run. When I click on the<BR>&gt; "AutoDock" executable, it brings up a Unix terminal with the following<BR>&gt; message:<BR>&gt;<BR>&gt; Last login: Mon Feb 23 11:39:35 on ttyp1<BR>&gt; /Users/biology/Desktop/autodock3; exit<BR>&gt; Welcome to Darwin!<BR>&gt; SCI-317-03:~ biology$
 /Users/biology/Desktop/autodock3; exit<BR>&gt; Segmentation fault<BR>&gt; logout<BR>&gt; [Process completed]<BR>&gt;<BR>&gt;<BR>&gt; Does anyone have any information that could help me with this problem? My<BR>&gt; Unix knowledge is fairly limited, so any relevant information would be much<BR>&gt; appreciated. Thank you very much for your help.<BR>&gt;<BR>&gt; Tyler Chisholm<BR>&gt; Whitman College<BR>&gt; Walla Walla, WA 99362<BR>&gt;<BR>&gt; --------------------------------------------------<BR>&gt; This mail sent through Whitman College Webmail 3.1<BR>&gt;<BR>&gt;<BR>&gt; and send your message to: CHEMISTRY{at}ccl.net<BR>&gt;<BR>&gt; HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs<BR>&gt;<BR>&gt; Jan Labanowski, jlabanow{at}nd.edu (read about it on CCL Home Page)<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt; ---------------------------------<BR>&gt; Do you Yahoo!?<BR>&gt; Get better spam protection with Yahoo! Mail<BR><BR>-- <BR>Cheers,<BR><BR>Jerry
 Ebalunode<BR>Graduate Research Assistant<BR>RM 402F Houston Science Center<BR>Phone: 713-743-8367<BR>Dept. of Biology and Biochemistry<BR>University of Houston<BR>4800 Calhoun Road<BR>Houston, TX 77204<BR></BLOCKQUOTE><p><hr SIZE=1>
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From chemistry-request@ccl.net Fri Feb 27 09:50:59 2004
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Date: Fri, 27 Feb 2004 09:52:12 -0500
From: Aaron Deskins <ndeskins/at/purdue.edu>
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Subject: Solid-Gas Thermodynamics from DFT
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Hello everyone,
  I had some questions about extracting thermodynamics information from 
DFT results. Specifically I'm using the VASP periodic code to model the 
adsorption of gases onto a solid surface (A + Solid --> A-Solid).
 
  A paper by Sohlberg et al. (Sohlberg, Pantelides, and Pennycook. J.Am. 
Chem. Soc. 2001, 123,6609-6611) examined the incorporation of hydrogen 
into bulk ceria (H-Ceria --> H2 + Ceria). They began with the free energy:
delG = delH - TdelS.
 For the entropy term they neglected the solid-phase entropy since 
Ssolid << Sgas, and they give a reference for this assumption. They then 
assume that delH ~ delE. So delG becomes delG = delE -T*Shydrogen. They 
take their delE value from DFT results and Shydrogen from a tabulated 
values. This provides a nice way to find how the reaction proceeds as a 
function of temperature.

  So my question is this - is the assumption delH~delE a valid 
assumption? If so, are there any references to this assumption that 
would help me?
 
  A similar approach to find solid-gas reactions as a function of 
temperature (and pressure) is taken by Arrouvel and his colleagues in 
another paper (Journal of Catalysis, 222, (2004), 152-166), though with 
slightly different equations.

  Any help is appreciated.
   
Aaron Deskins
Purdue University
 



From chemistry-request@ccl.net Fri Feb 27 07:39:51 2004
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From: "Dr. Csaba Hetenyi" <csaba/at/ovrisc.mdche.u-szeged.hu>
To: Szilveszter Juhos <szilva/at/computer.org>
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I agree Szilveszter's oppinion.
In my view, using commercial modelling (e.g. docking, MD,
etc.) softwares is quite questionable from a scientific point of view.
The main criterion of scientific work is reproducibility. My question: how
is it possible to reproduce scientific results obtained by commercial
softwares which are not available for the whole scientific community???
(That is, if you do not have several thousands of dollars just for yearly
licences you cannot check the reliability of data published with 
commercial softwares by others. Not to speak about the
availability of source codes...)
There are good initiatives, like the AutoDock, GROMACS, etc. projects
(free programs for academic users) which should be considered by
software developers in the future.
Best regards,
Csaba

------
Csaba Hetenyi, MSc, PhD
Dept. of Medical Chemistry, University of Szeged,
8 Dom ter, Szeged 6720, Hungary





From chemistry-request@ccl.net Fri Feb 27 19:00:02 2004
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Subject: Regarding MP2 methods.
From: Paul Ha Yeon Cheong <hycheong$at$chem.ucla.edu>
Date: Fri, 27 Feb 2004 15:58:16 -0800
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Dear CCL folks,

I am performing a very large MP2 calculation, close to 400 Basis 
functions. The job runs very slowly in Gaussian98, even with 
%mem=8196MB and MaxDisk=8196MB on a 4 parallel processor IBM SP 
machine.

Is there another program that has a more efficient MP2 algorithm? I'm 
thinking of perhaps using MolPro, Jaguar, GAMESS, or Q-Chem, but I 
would like to have some input before experimenting with such an 
expensive calculation.

I'll summarize the responses that I receive.

Yours,
Paul.

PS I would use the standard DFT treatment for this molecular system, 
but I'm trying to locate a CH-Pi interaction. And hence the use of mp2.

_______________________________________
Paul Ha Yeon Cheong
Member of K. N. Houk Group

Department of Chemistry and Biochemistry
University of California, Los Angeles
607 Charles E. Young Drive, East
Los Angeles, CA
90095

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of the wise, the justice of the great, the prayers
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Dear CCL folks,


I am performing a very large MP2 calculation, close to 400 Basis
functions. The job runs very slowly in Gaussian98, even with
%mem=8196MB and MaxDisk=8196MB on a 4 parallel processor IBM SP
machine.


Is there another program that has a more efficient MP2 algorithm? I'm
thinking of perhaps using MolPro, Jaguar, GAMESS, or Q-Chem, but I
would like to have some input before experimenting with such an
expensive calculation.


I'll summarize the responses that I receive.


Yours,

Paul.


PS I would use the standard DFT treatment for this molecular system,
but I'm trying to locate a CH-Pi interaction. And hence the use of mp2.


<smaller>_______________________________________

<fontfamily><param>Futura</param>Paul Ha Yeon Cheong

Member of K. N. Houk Group


Department of Chemistry and Biochemistry

University of California, Los Angeles

607 Charles E. Young Drive, East

Los Angeles, CA

90095</fontfamily>

<fontfamily><param>Helvetica</param>

</fontfamily><fontfamily><param>Futura</param>"A world is supported by
four things: the learning

of the wise, the justice of the great, the prayers

of the righteous and the valor of the brave."

	- Dune, Frank Herbert


"Companions the creator seeks, not corpses, not

herds and believers. Fellow creators the creator

seeks--those who write new values on new tablets.

Companions the creator seeks, and fellow harvesters; 

for everything about him is ripe for the harvest."

	- Thus Spoke Zarathustra, Friedrich Nietzsche</fontfamily></smaller>
--Apple-Mail-1-834848572--



From chemistry-request@ccl.net Thu Feb 26 13:34:27 2004
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Subject: CCL: RE: Docking software vithout validation
From: Victor Anisimov <victor^at^outerbanks.umaryland.edu>
To: chemistry^at^ccl.net
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Hello Everybody,

I just wanted to say that there is no harm if authors are trying to
present their work by using the terms "we are the champions". Indeed,
this is the choice of customers not to buy, the choice of publishers 
not to publish, and so on.

In reality most of the decisions what is good and what is bad are driven by
personal preferences even when the judgment is based on best intentions of
advancement of the science. Do we indeed possess a gold standard in any
area of science or all we have is just best by now but limited experience?

It is nice to have different alternatives. Be sure, one who makes the
choice can always find the way how to make the best choice. Doing 
something right is itself a difficult task but it is much more rewarding 
than limiting the life by imposing the imperative rules.

Finally I wanted to thank Szilva for attracting attention to this
complex but important subject.

With kind regards,
Victor

--
Victor Anisimov
School of Pharmacy
University of Maryland
+1 410 706-7441


>From: Szilveszter Juhos <szilva^at^computer.org </cgi-bin/compose?curmbox=F000000001&a=f5e68ff430b77555632b53127a8dec94&mailto=1&to=szilva^at^computer.org&msg=MSG1077819832.17&start=513122&len=5114&src=&type=x>>
>To: chemistry^at^ccl.net </cgi-bin/compose?curmbox=F000000001&a=f5e68ff430b77555632b53127a8dec94&mailto=1&to=chemistry^at^ccl.net&msg=MSG1077819832.17&start=513122&len=5114&src=&type=x>
>Subject: CCL:Docking software vithout validation
>Date: Thu, 26 Feb 2004 08:36:53 +0100
>
>Dear All,
>
>As flexible docking getting to be an accepted tool in virtual screening,
>it is nice to see the growing number of such software available on the
>market. My only problem is that most of them in the last months comes
>without any validation data stating simply that "we are the champions".
>It is just like walking in from the street and trying to sell something
>without scientific background. Probably it works for double glazing but
>I am pretty sure companies spent months with validation so I would
>encourage them to publish their comparison data. It is true not only for
>docking of course.
>
>The so called "GOLD set" is more or less the "golden standard" of such
>docking studies and easily available, it is even pre-processed for
>docking. So please, please use it and random library sets (as used ie
>with Glide) if possible.
>
>Thanks:
>Szilva
>
>
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 =0D
Dear Computational Chemist.=0D
=0D
I am a new use to Gaussian 03 and I need to something with intermolecular
hydrogen bonding study (the cooperaivity, bond length and interaction
enthalpies) by DFT B3LYP D95**. I can construct the molecules (dimer, tri=
mer
or tetramer and so on ) by Gaussview, but How can I input the structure a=
nd
construct the Z-matrix for more than one molecules? Or Where I might be a=
ble
to find some information about it. =0D
=0D
I am new so if I ask some weird questions, please forgive me.=0D
=0D
Chris=0D
=0D
Philippians 3:13 to 14 =0D
I don't regard myself as yet having laid hold, but one thing I do.
Forgetting the things which are behind, and stretching forward to the thi=
ngs
which are before, press on toward the goal to the prize of the high calli=
ng
of God in Christ Jesus.=0D
=0D
=0D
=20
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<DIV>&nbsp;</DIV>
<DIV>Dear Computational Chemist.</DIV>
<DIV>&nbsp;</DIV>
<DIV>I am a new use to Gaussian 03 and I need to something with intermole=
cular hydrogen bonding study (the cooperaivity, bond length and interacti=
on enthalpies) by DFT B3LYP D95**. I can construct the molecules (dimer, =
trimer or tetramer and so on ) by Gaussview, but How can I input the stru=
cture and construct the Z-matrix for more than one molecules? Or Where I =
might be able to find some information about it.&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>I am new so if I ask some weird questions, please forgive me.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Chris</DIV>
<DIV>&nbsp;</DIV>
<DIV><FONT face=3DSignature color=3D#8000ff size=3D4><FONT size=3D5>Phili=
ppians 3:13 to 14</FONT> <BR></FONT><FONT color=3D#8000ff><FONT face=3D"B=
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From chemistry-request@ccl.net Mon Mar  1 10:18:41 2004
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Date: Mon, 1 Mar 2004 10:20:03 -0500 (EST)
From: Connie Chang <cc236(at)ccmr.cornell.edu>
To: chemistry(at)ccl.net
Subject: CCL: Gaussian -- Orientations, forces, & fields
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Hi CCLer's:

I have two questions regarding Gaussian that I'm hoping someone can
answer.

1) Standard orientation vs. input orientation.  The hessian is given in
lower triangular matrix form at the end of the job (in the archive
section?) in a stream of numbers delimited by \\NImag and \\.  What
orientation is used for this -- the standard orientation which is rotated
with respect to the input orientation?  What about the eigenvectors given
in the body of the job output itself?  I guess I am confused about
standard orientation vs. input orientation in general and which is used
where...

2) When I'm using the Field keyword, must I use Guess=Nosymm?  Or is this
necessary only when using the GVB keyword and Opt keyword?  My molecule
has high symmetry and I'm wondering if this might cause a problem.

Thanks,

Connie


From chemistry-request@ccl.net Mon Mar  1 17:33:55 2004
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Date: Mon, 1 Mar 2004 14:35:20 -0800 (PST)
From: Konstantin Kudin <konstantin_kudin!at!yahoo.com>
Subject: CCL: Re: Docking software vithout validation
To: chemistry!at!ccl.net
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>As flexible docking getting to be an accepted tool in
virtual screening,
>it is nice to see the growing number of such software
available on the
>market. My only problem is that most of them in the
last months comes
>without any validation data stating simply that "we
are the champions".
>It is just like walking in from the street and trying
to sell something
>without scientific background.

 Well, it ain't that bad :-) Since it did not seem
like the "we are the champions" approach flew very
well with many scientific customers, most sales
pitches recently sounded more neutral, something like
"here is another tool, try it and tell us what you
think".

>Probably it works for double glazing but
>I am pretty sure companies spent months with
validation so I would
>encourage them to publish their comparison data. It
is true not only for docking of course. 
  
 Extensive and proper validation can be way more
expensive in terms of labor than the actual
development of the new tool. Thus it is understandable
why such work is being delegated to the customers
themselves. Thus don't hold your breath :-)

 Konstantin 

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From chemistry-request@ccl.net Mon Mar  1 09:23:28 2004
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Date: Mon, 01 Mar 2004 15:23:03 +0100
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From: Peter Trodler <peter.trodler!at!itb.uni-stuttgart.de>
Subject: crystal structure by SwissPdbViewer
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Hello CCL members,

we calculated the crystal structure of a protein using the pdb-file and the 
space group of the protein by SwissPDBViewer (DeepView) and the program 
worked very well. But now we want to calculate the crystal structure of a 
dimer. We calculated the crystal structure by using an asymetric unit cell 
with both proteins, because we think the space group refers to the 
combination of the two proteins ( and we would get two different crystal 
structures using one protein in the asynetric unit cell). In the resulted 
crystal structure there is a lot of space between the proteins thats not 
possible in a crystal structure. Is it possible to calculate this crystal 
structure in Deep View ? Are there in adjustments in the programm necessary 
to calculate such crystal structures ?

Best regards

Peter



From chemistry-request@ccl.net Mon Mar  1 09:49:40 2004
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How, exactly, does one do a NICS calculation, using G98W? =20

It's not that difficult to find the points to place the ghost atoms: =
NICS(0) is calculated at the "nonmassweighted center" of the ring which =
is simply the median of the x, y, and z coordinates of the atoms in the =
ring.  NICS(1) is also easy if the molecule is perfectly planar, =
although there is the question of "1 Angstrom in which direction?" if =
the plane of symmetry is not present.

But there are other questions I need answers to.  First, the question of =
basis set.  Does a level of theory which reproduces the electron density =
adequately necessarily reproduce the ring current adequately?  What size =
basis set is generally needed for good NICS values?

Then, how do I obtain NICS values from the G98W output?  I took the =
following example from the Gaussian online manual, only changing "C" to =
"Bq".  Is NICS really -57.7345 for this example?  That seems =
unrealistically high compared to literature values, but then again the =
NICS would normally be calculated at points with much lower electron =
density.


 1  Bq    Isotropic =3D    57.7345    Anisotropy =3D  194.4092=20
   XX=3D     48.4143   YX=3D      .0000    ZX=3D      .0000=20
   XY=3D       .0000   YY=3D   -62.5514    ZY=3D      .0000=20
   XZ=3D       .0000   YZ=3D      .0000    ZZ=3D   187.3406=20

--David Shobe, Ph.D., M.L.S.
S=FCd-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.



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<TITLE>how to do NICS calculations?</TITLE>
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<P><FONT SIZE=3D2 FACE=3D"Arial">How, exactly, does one do a NICS =
calculation, using G98W?&nbsp; </FONT>
</P>

<P><FONT SIZE=3D2 FACE=3D"Arial">It's not that difficult to find the =
points to place the ghost atoms: NICS(0) is calculated at the =
&quot;nonmassweighted center&quot; of the ring which is simply the =
median of the x, y, and z coordinates of the atoms in the ring.&nbsp; =
NICS(1) is also easy if the molecule is perfectly planar, although there =
is the question of &quot;1 Angstrom in which direction?&quot; if the =
plane of symmetry is not present.</FONT></P>

<P><FONT SIZE=3D2 FACE=3D"Arial">But there are other questions I need =
answers to.&nbsp; First, the question of basis set.&nbsp; Does a level =
of theory which reproduces the electron density adequately necessarily =
reproduce the ring current adequately?&nbsp; What size basis set is =
generally needed for good NICS values?</FONT></P>

<P><FONT SIZE=3D2 FACE=3D"Arial">Then, how do I obtain NICS values from =
the G98W output?&nbsp; I took the following example from the Gaussian =
online manual, only changing &quot;C&quot; to &quot;Bq&quot;.&nbsp; Is =
NICS really -57.7345 for this example?&nbsp; That seems unrealistically =
high compared to literature values, but then again the NICS would =
normally be calculated at points with much lower electron =
density.</FONT></P>
<BR>

<P><FONT SIZE=3D2 FACE=3D"Courier New">&nbsp;1&nbsp; =
Bq&nbsp;&nbsp;&nbsp; Isotropic =3D&nbsp;&nbsp;&nbsp; =
57.7345&nbsp;&nbsp;&nbsp; Anisotropy =3D&nbsp; 194.4092<BR>
&nbsp;&nbsp; XX=3D&nbsp;&nbsp;&nbsp;&nbsp; 48.4143&nbsp;&nbsp; =
YX=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0000&nbsp;&nbsp;&nbsp; =
ZX=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0000<BR>
&nbsp;&nbsp; XY=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0000&nbsp;&nbsp; =
YY=3D&nbsp;&nbsp; -62.5514&nbsp;&nbsp;&nbsp; =
ZY=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0000<BR>
&nbsp;&nbsp; XZ=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0000&nbsp;&nbsp; =
YZ=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0000&nbsp;&nbsp;&nbsp; =
ZZ=3D&nbsp;&nbsp; 187.3406<BR>
</FONT>

<BR><FONT SIZE=3D2 FACE=3D"Arial">--David Shobe, Ph.D., M.L.S.</FONT>

<BR><FONT SIZE=3D2 FACE=3D"Arial">S=FCd-Chemie, Inc.</FONT>

<BR><FONT SIZE=3D2 FACE=3D"Arial">phone (502) 634-7409</FONT>

<BR><FONT SIZE=3D2 FACE=3D"Arial">fax (502) 634-7724</FONT>
</P>

<P><FONT SIZE=3D2 FACE=3D"Arial">Don't bother flaming me: I'm behind a =
firewall.</FONT>
</P>
<BR>

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Subject: RE: Some questions about intermolecular hydrogen bonding.
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Chris,
=20
To build a hydrogen-bonded intermolecular complex:
=20
One of the buttons in Gaussview allows one to increase the valence of =
the selected atom.  If you do this with a hydrogen atom, you will get an =
"HH" group.  Change the "outer" H of the recipient atom of the hydrogen =
bond (usually N or O), and build the second molecule from there.
=20
--David Shobe, Ph.D., M.L.S.=20
Sud-Chemie, Inc.=20
phone (502) 634-7409=20
fax (502) 634-7724=20

Don't bother flaming me: I'm behind a firewall.=20

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request<<at>>ccl.net]On =
Behalf Of Yung-fou Chen
Sent: Sunday, February 29, 2004 4:41 PM
To: chemistry<<at>>ccl.net
Subject: CCL:Some questions about intermolecular hydrogen bonding.



=20
Dear Computational Chemist.
=20
I am a new use to Gaussian 03 and I need to something with =
intermolecular hydrogen bonding study (the cooperaivity, bond length and =
interaction enthalpies) by DFT B3LYP D95**. I can construct the =
molecules (dimer, trimer or tetramer and so on ) by Gaussview, but How =
can I input the structure and construct the Z-matrix for more than one =
molecules? Or Where I might be able to find some information about it.=20
=20
I am new so if I ask some weird questions, please forgive me.
=20
Chris
=20
Philippians 3:13 to 14=20
I don't regard myself as yet having laid hold, but one thing I do. =
Forgetting the things which are behind, and stretching forward to the =
things which are before, press on toward the goal to the prize of the =
high calling of God in Christ Jesus.


=20

		=09
____________________________________________________
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<DIV><FONT face=3DArial size=3D2><SPAN=20
class=3D653170716-01032004>Chris,</SPAN></FONT></DIV>
<DIV><FONT face=3DArial size=3D2><SPAN=20
class=3D653170716-01032004></SPAN></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2><SPAN class=3D653170716-01032004>To =
build a=20
hydrogen-bonded intermolecular complex:</SPAN></FONT></DIV>
<DIV><FONT face=3DArial size=3D2><SPAN=20
class=3D653170716-01032004></SPAN></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2><SPAN class=3D653170716-01032004>One of =
the buttons=20
in Gaussview allows one to increase the valence of the selected =
atom.&nbsp; If=20
you do this with a hydrogen atom, you will get an "HH" group.&nbsp; =
Change the=20
"outer" H of the recipient atom of the hydrogen bond (usually N or O), =
and build=20
the second&nbsp;molecule from there.</SPAN></FONT></DIV>
<DIV><FONT face=3DArial size=3D2><SPAN=20
class=3D653170716-01032004></SPAN></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2><SPAN class=3D653170716-01032004>
<P><FONT face=3DArial size=3D2>--David Shobe, Ph.D., M.L.S.</FONT> =
<BR><FONT=20
face=3DArial size=3D2>S&uuml;d-Chemie, Inc.</FONT> <BR><FONT =
face=3DArial size=3D2>phone=20
(502) 634-7409</FONT> <BR><FONT face=3DArial size=3D2>fax (502) =
634-7724</FONT> </P>
<P><FONT face=3DArial size=3D2>Don't bother flaming me: I'm behind a=20
firewall.</FONT> </P></SPAN></FONT></DIV>
<BLOCKQUOTE>
  <DIV class=3DOutlookMessageHeader dir=3Dltr align=3Dleft><FONT =
face=3DTahoma=20
  size=3D2>-----Original Message-----<BR><B>From:</B> Computational =
Chemistry List=20
  [mailto:chemistry-request<<at>>ccl.net]<B>On Behalf Of </B>Yung-fou=20
  Chen<BR><B>Sent:</B> Sunday, February 29, 2004 4:41 PM<BR><B>To:</B>=20
  chemistry<<at>>ccl.net<BR><B>Subject:</B> CCL:Some questions about =
intermolecular=20
  hydrogen bonding.<BR><BR></FONT></DIV>
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        <DIV>&nbsp;</DIV>
        <DIV>Dear Computational Chemist.</DIV>
        <DIV>&nbsp;</DIV>
        <DIV>I am a new use to Gaussian 03 and I need to something with=20
        intermolecular hydrogen bonding study (the cooperaivity, bond =
length and=20
        interaction enthalpies) by DFT B3LYP D95**. I can construct the=20
        molecules (dimer, trimer or tetramer and so on ) by Gaussview, =
but How=20
        can I input the structure and construct the Z-matrix for more =
than one=20
        molecules? Or Where I might be able to find some information =
about=20
        it.&nbsp;</DIV>
        <DIV>&nbsp;</DIV>
        <DIV>I am new so if I ask some weird questions, please forgive =
me.</DIV>
        <DIV>&nbsp;</DIV>
        <DIV>Chris</DIV>
        <DIV>&nbsp;</DIV>
        <DIV><FONT face=3DSignature color=3D#8000ff size=3D4><FONT =
size=3D5>Philippians=20
        3:13 to 14</FONT> <BR></FONT><FONT color=3D#8000ff><FONT=20
        face=3D"BankGothic Md BT"><FONT size=3D4>I don't regard myself =
as yet having=20
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behind,=20
        and stretching forward to the things which are before, press on =
toward=20
        the goal to the prize of the high calling of God in Christ=20
        Jesus</FONT>.</FONT></FONT></DIV>
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