From owner-chemistry@ccl.net Tue Oct 20 03:01:00 2009
From: "John Simmie john.simmie|nuigalway.ie" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: Surviving two optimisations
Message-Id: <-40500-091020025833-20014-UeiMiEo8EMuEkxIrnAwoQA _ server.ccl.net>
X-Original-From: "John  Simmie" <john.simmie]^[nuigalway.ie>
Date: Tue, 20 Oct 2009 02:58:30 -0400


Sent to CCL by: "John  Simmie" [john.simmie[]nuigalway.ie]
Is it possible to freeze a single geometrical parameter (say bond distance)
thru the two optimisations steps in a composite method such as G3 ?

The first optimisation can be circumvented via an IOP (1/7=1000000) but
this is overwritten in the second optimisation. [Gaussian 09 or 03]

John Simmie::NUIG::Ireland


From owner-chemistry@ccl.net Tue Oct 20 10:12:01 2009
From: "Morad M El-Hendawy M80elhendawy{:}yahoo.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: AMBER 94 Atom Type in MOE and Gaussian 03/09
Message-Id: <-40501-091020100724-4244-ht2YLDZtwYnV0ZNRf/feIA**server.ccl.net>
X-Original-From: "Morad M El-Hendawy" <M80elhendawy-#-yahoo.com>
Date: Tue, 20 Oct 2009 10:07:20 -0400


Sent to CCL by: "Morad M El-Hendawy" [M80elhendawy=yahoo.com]
Hello CCLers!
I prepared an input file of the active site of certain protein to do QM/MM; MM=AMBER94 using ONIOM Gaussian 03. When compare the atom types in both cases I found there some differences, for example, a hydrogen atom has atom type= HP in MOE and that of Gaussian03 is H1. So, am confused for that. I wonder if there is Any expertise body can give a clear cut for this confusion.
Best regards,
Morad M EL-Hendawy
IRELAND


From owner-chemistry@ccl.net Tue Oct 20 11:55:00 2009
From: "Kalju Kahn kalju^chem.ucsb.edu" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6!!
Message-Id: <-40502-091018001306-15342-PrnEnkXTJfOUWY3Jd7m4iA,server.ccl.net>
X-Original-From: "Kalju Kahn" <kalju]![chem.ucsb.edu>
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Content-Type: text/plain;charset=iso-8859-1
Date: Sat, 17 Oct 2009 21:12:54 -0700
MIME-Version: 1.0


Sent to CCL by: "Kalju Kahn" [kalju^chem.ucsb.edu]

Fabio,

Before getting too exited please note that the DFT methods used in the
validation do not describe London dispersion ... this may introduce
significant errors for larger flexible molecules where pi-stacking is
possible ... like the oximes in this study.

Kalju

> Sent to CCL by: "Fabio P. Costa" [fabioparanho=gmail.com]
> I'd like to performed a conformational analysis in order to investigate a
> chemical reaction when I've found this interesting paper: Conformational
> Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods!
>
> http://jbcs.sbq.org.br/online/fpapers/09036SR.pdf
> Supplementary Material: :http://jbcs.sbq.org.br/online/fpapers/09036SI.pdf
>
> It shows that new semi-empirical methods are able to correctly reproduce
> DFT ones. It is really sound nice, I mean to able to obtain good results
> with a semi-empirical approach. What do you think about it?
>
>
> Best regards.
>
> Fabio Costa>
>
>


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Kalju Kahn
Department of Chemistry and Biochemistry
UC Santa Barbara, CA 93106


From owner-chemistry@ccl.net Tue Oct 20 13:07:01 2009
From: "Erdem Kamil YILDIRIM ekyildirim(a)gmail.com" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian03 atomic radius
Message-Id: <-40503-091019135817-7055-7roQBTiN/qsjs2fl/pDAYw[]server.ccl.net>
X-Original-From: "Erdem Kamil YILDIRIM" <ekyildirim-,-gmail.com>
Content-Language: tr
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_001C_01CA50FD.E9A2A9A0"
Date: Mon, 19 Oct 2009 20:51:19 +0300
MIME-Version: 1.0


Sent to CCL by: "Erdem Kamil YILDIRIM" [ekyildirim|gmail.com]

Bu, MIME bigiminde bir gok pargal} iletidir.

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	charset="us-ascii"
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Hello Dear All

 

I am trying to optimize and calculate the molecular orbitals for small boron
clusters. For molecular orbital Calculations I use pop keyword with the
fallowing options (FULL,MK). However I get the error message given below

 

Merz-Kollman atomic radii used.

 Read replacement radii for each type of atom:

 Atom Element Radius

    1    22    0.00

 GetVDW:  no radius for atom   1 atomic number  22.

 Error termination via Lnk1e in /usr/local/g03/l602.exe at Mon Oct 19
20:06:53 2009.

 Job cpu time:  0 days  0 hours  0 minutes 17.9 seconds.

 File lengths (MBytes):  RWF=     12 Int=      0 D2E=      0 Chk=     10
Scr=      1

 

 

Can anyone help me please to solve this problem. Thank you very much

 

Erdem YILDIRIM

 

 


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<head>
<META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; =
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<div class=3DSection1>

<p class=3DMsoNormal><span lang=3DEN-US>Hello Dear =
All<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>I am trying to optimize and =
calculate the
molecular orbitals for small boron clusters. For molecular orbital =
Calculations
I use pop keyword with the fallowing options (FULL,MK). However I get =
the error
message given below<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Merz-Kollman atomic radii =
used.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;Read replacement radii for =
each type of
atom:<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;Atom Element =
Radius<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;&nbsp;&nbsp; =
1&nbsp;&nbsp;&nbsp; 22&nbsp;&nbsp;&nbsp; 0.00<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;GetVDW:&nbsp; no radius =
for atom&nbsp;&nbsp; 1 atomic
number&nbsp; 22.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;Error termination via =
Lnk1e in
/usr/local/g03/l602.exe at Mon Oct 19 20:06:53 =
2009.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;Job cpu time:&nbsp; 0 =
days&nbsp; 0 hours&nbsp; 0 minutes
17.9 seconds.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;File lengths =
(MBytes):&nbsp; RWF=3D&nbsp;&nbsp;&nbsp;&nbsp; 12
Int=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 =
D2E=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 Chk=3D&nbsp;&nbsp;&nbsp;&nbsp; 10 =
Scr=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Can anyone help me please to =
solve this
problem. Thank you very much<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Erdem =
YILDIRIM<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

</div>

</body>

</html>

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From owner-chemistry@ccl.net Tue Oct 20 14:24:00 2009
From: "David Gallagher gallagher.da{:}gmail.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Increased ligand-protein docking accuracy
Message-Id: <-40504-091020135814-2041-8OAaa+dQT0difPikYxssVg,server.ccl.net>
X-Original-From: David Gallagher <gallagher.da]*[gmail.com>
Content-Type: multipart/alternative;
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Date: Tue, 20 Oct 2009 10:28:20 -0700
Mime-Version: 1.0


Sent to CCL by: David Gallagher [gallagher.da*gmail.com]
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Subject:  Increased ligand-protein docking accuracy

A recent study (1) has concluded that: "...the docking accuracy in 
regard to complex geometry......significantly increased when partial 
charges of the ligands and proteins were calculated with the 
semi-empirical PM6 method."

This new methodology using 
<http://cacheresearch.com/mopac.html>MOPAC2009 PM6 partial charges in 
AutoDock for both ligand and protein, is now implemented in 
"DockingServer" which is available on-line at 
<http://www.dockingserver.com/web?>http://www.dockingserver.com/web?

(1) Journal of Cheminformatics 2009, 1:15,
      doi:10.1186/1758-2946-1-15
      <http://www.jcheminf.com/content/1/1/15>http://www.jcheminf.com/content/1/1/15 


David Gallagher
CACheResearch.com  
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<html>
<body>
<b>Subject:&nbsp; Increased ligand-protein docking accuracy<br><br>
</b>A recent study (1) has concluded that: &quot;...the docking accuracy
in regard to complex geometry......significantly increased when partial
charges of the ligands <b>and proteins</b> were calculated with the
semi-empirical PM6 method.&quot; <br><br>
This new methodology using
<a href="http://cacheresearch.com/mopac.html">MOPAC2009</a> PM6 partial
charges in AutoDock for both ligand and protein, is now implemented in
&quot;DockingServer&quot; which is available on-line at
<a href="http://www.dockingserver.com/web?">
http://www.dockingserver.com/web?</a> <br><br>
(1) <i>Journal of Cheminformatics</i> 2009, <b>1:</b>15,&nbsp;&nbsp;
<br>
&nbsp;&nbsp;&nbsp;&nbsp; doi:10.1186/1758-2946-1-15 <br>
&nbsp;&nbsp;&nbsp;&nbsp;
<a href="http://www.jcheminf.com/content/1/1/15">
http://www.jcheminf.com/content/1/1/15</a> <br><br>
David Gallagher<br>
CACheResearch.com </body>
</html>

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From owner-chemistry@ccl.net Tue Oct 20 17:56:00 2009
From: "Daniel Glossman-Mitnik dglossman%a%gmail.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: solvation energy in mopac
Message-Id: <-40505-091020175156-22500-soeyZvYaGV439UAMqSy5PQ..server.ccl.net>
X-Original-From: Daniel Glossman-Mitnik <dglossman{=}gmail.com>
Content-Type: multipart/alternative; boundary=000325559f563898ec047664de12
Date: Tue, 20 Oct 2009 15:51:43 -0600
MIME-Version: 1.0


Sent to CCL by: Daniel Glossman-Mitnik [dglossman]*[gmail.com]
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Dear netters:

How should one calculate the solvation energy of a given molecule using
MOPAC 2009?
It is enough with doing one calculation in gas phase and another in solvent
and then
substracting both heats of formation?
Any example input related to these questions will be appreciated.

Best regards,

Daniel

***************************************************************************=
**********************************
Dr. Daniel Glossman-Mitnik:
Centro de Investigaci=C3=B3n en Materiales Avanzados, SC
Grupo NANOCOSMOS  -  Nanotecnolog=C3=ADa Computacional, Simulaci=C3=B3n y M=
odelado
Molecular
Miguel de Cervantes 120 - Complejo Industrial Chihuahua - Chihuahua, Chih
31109, Mexico
Phone: +52 614 4391151     Secretary/FAX: +52 614 4394852     Lab: +52 614
4394805
E-mail:  daniel.glossman*cimav.edu.mx          dglossman*gmail.com
WWW:  http://www.cimav.edu.mx/cv/daniel.glossman
             http://blogs.cimav.edu.mx/daniel.glossman
***************************************************************************=
**********************************

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Dear netters:<br><br>How should one calculate the solvation energy of a giv=
en molecule using MOPAC 2009?<br>It is enough with doing one calculation in=
 gas phase and another in solvent and then<br>substracting both heats of fo=
rmation?<br>
Any example input related to these questions will be appreciated.<br><br>Be=
st regards,<br><br>Daniel<br><br clear=3D"all">****************************=
***************************************************************************=
******<br>
Dr. Daniel Glossman-Mitnik:<br>Centro de Investigaci=C3=B3n en Materiales A=
vanzados, SC<br>Grupo NANOCOSMOS =C2=A0- =C2=A0Nanotecnolog=C3=ADa Computac=
ional, Simulaci=C3=B3n y Modelado Molecular<br>Miguel de Cervantes 120 - Co=
mplejo Industrial Chihuahua - Chihuahua, Chih 31109, Mexico<br>
Phone: +52 614 4391151 =C2=A0 =C2=A0 Secretary/FAX: +52 614 4394852 =C2=A0 =
=C2=A0 Lab: +52 614 4394805<br>E-mail: =C2=A0<a href=3D"mailto:daniel.gloss=
man*cimav.edu.mx">daniel.glossman*cimav.edu.mx</a> =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0<a href=3D"mailto:dglossman*gmail.com">dglossman*gmail.com</a><br=
>
WWW: =C2=A0<a href=3D"http://www.cimav.edu.mx/cv/daniel.glossman">http://ww=
w.cimav.edu.mx/cv/daniel.glossman</a><br> =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0<a href=3D"http://blogs.cimav.edu.mx/daniel.glossman">http=
://blogs.cimav.edu.mx/daniel.glossman</a><br>
***************************************************************************=
**********************************<br>

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From owner-chemistry@ccl.net Tue Oct 20 22:17:00 2009
From: "David Gallagher gallagher.da**gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: solvation energy in mopac
Message-Id: <-40506-091020221414-24222-o0CEAy2tFhwOp781szC+gw*server.ccl.net>
X-Original-From: David Gallagher <gallagher.da++gmail.com>
Content-Type: multipart/alternative;
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Date: Tue, 20 Oct 2009 19:08:48 -0700
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Sent to CCL by: David Gallagher [gallagher.da**gmail.com]
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Hi Daniel,

To get the free energy of solvation of the=20
gaseous compound, you would, indeed, optimize and=20
calculate the Delta-G of the single molecule in=20
the gas phase, and then optimize and calculate=20
Delta-G of the molecule in a solvent using the=20
appropriate COSMO settings, and calculate the=20
difference.  Using a cluster of solvent molecules=20
(instead of the COSMO solvent field) can be more=20
error prone, as you have to optimize the solvent=20
molecules with and without the solute, and their=20
energy may vary slightly depending on their=20
specific interactions and orientations relative=20
to each other after each optimization.

A more accurate approach for energy of solvation=20
and solubility prediction is to use a quantum=20
method in conjunction with statistical=20
thermodynamics, such as <http://cacheresearch.com/cosmo.html>COSMOtherm.

Which ever approach you use, you may also need to=20
consider specific solute-solvent interactions,=20
ionization, tautomerization, zwitter-ion formation, etc.

Regards,
David Gallagher
CACheResearch.com


At 02:51 PM 10/20/2009, Daniel Glossman-Mitnik dglossman%a%gmail.com wrote:
>Dear netters:
>
>How should one calculate the solvation energy of=20
>a given molecule using MOPAC 2009?
>It is enough with doing one calculation in gas=20
>phase and another in solvent and then
>substracting both heats of formation?
>Any example input related to these questions will be appreciated.
>
>Best regards,
>
>Daniel
>
>***************************************************************************=
**********************************
>Dr. Daniel Glossman-Mitnik:
>Centro de Investigaci=C3=B3n en Materiales Avanzados, SC
>Grupo NANOCOSMOS =C2 - =C2 Nanotecnolog=C3=ADa=20
>Computacional, Simulaci=C3=B3n y Modelado Molecular
>Miguel de Cervantes 120 - Complejo Industrial=20
>Chihuahua - Chihuahua, Chih 31109, Mexico
>Phone: +52 614 4391151 =C2  =C2  Secretary/FAX: +52=20
>614 4394852 =C2  =C2  Lab: +52 614 4394805
>E-mail: =C2=20
><mailto:daniel.glossman[A]cimav.edu.mx>daniel.glossman[A]cimav.edu.mx=20
>=C2  =C2  =C2  =C2  =C2 <mailto:dglossman[A]gmail.com>dglossman[A]gmail.com
>WWW: =C2=20
><http://www.cimav.edu.mx/cv/daniel.glossman>http://www.cimav.edu.mx/cv/dani=
el.glossman
>=C2  =C2  =C2  =C2  =C2  =C2  =C2 http://blogs.cimav.edu.mx/daniel.glossman
>***************************************************************************=
**********************************

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<body>
Hi Daniel,<br><br>
To get the free energy of solvation of the gaseous compound, you would,
indeed, optimize and calculate the Delta-G of the single molecule in the
gas phase, and then optimize and calculate Delta-G of the molecule in a
solvent using the appropriate COSMO settings, and calculate the
difference.&nbsp; Using a cluster of solvent molecules (instead of the
COSMO solvent field) can be more error prone, as you have to optimize the
solvent molecules with and without the solute, and their energy may vary
slightly depending on their specific interactions and orientations
relative to each other after each optimization.<br><br>
A more accurate approach for energy of solvation and solubility
prediction is to use a quantum method in conjunction with statistical
thermodynamics, such as
<a href=3D"http://cacheresearch.com/cosmo.html">COSMOtherm</a>.<br><br>
Which ever approach you use, you may also need to consider specific
solute-solvent interactions, ionization, tautomerization, zwitter-ion
formation, etc.<br><br>
Regards,<br>
David Gallagher<br>
CACheResearch.com<br><br>
<br>
At 02:51 PM 10/20/2009, Daniel Glossman-Mitnik dglossman%a%gmail.com
wrote:<br>
<blockquote type=3Dcite class=3Dcite cite=3D"">Dear netters:<br><br>
How should one calculate the solvation energy of a given molecule using
MOPAC 2009?<br>
It is enough with doing one calculation in gas phase and another in
solvent and then<br>
substracting both heats of formation?<br>
Any example input related to these questions will be
appreciated.<br><br>
Best regards,<br><br>
Daniel<br><br>
****************************************************************************=
*********************************<br>
Dr. Daniel Glossman-Mitnik:<br>
Centro de Investigaci=C3=B3n en Materiales Avanzados, SC<br>
Grupo NANOCOSMOS =C2 - =C2 Nanotecnolog=C3=ADa Computacional, Simulaci=C3=B3=
n y
Modelado Molecular<br>
Miguel de Cervantes 120 - Complejo Industrial Chihuahua - Chihuahua, Chih
31109, Mexico<br>
Phone: +52 614 4391151 =C2&nbsp; =C2&nbsp; Secretary/FAX: +52 614 4394852
=C2&nbsp; =C2&nbsp; Lab: +52 614 4394805<br>
E-mail: =C2
<a href=3D"mailto:daniel.glossman[A]cimav.edu.mx">
daniel.glossman[A]cimav.edu.mx</a> =C2&nbsp; =C2&nbsp; =C2&nbsp; =C2&nbsp; =
=C2
<a href=3D"mailto:dglossman[A]gmail.com">dglossman[A]gmail.com</a><br>
WWW: =C2
<a href=3D"http://www.cimav.edu.mx/cv/daniel.glossman">
http://www.cimav.edu.mx/cv/daniel.glossman</a><br>
=C2&nbsp; =C2&nbsp; =C2&nbsp; =C2&nbsp; =C2&nbsp; =C2&nbsp; =C2
<a href=3D"http://blogs.cimav.edu.mx/daniel.glossman" eudora=3D"autourl">
http://blogs.cimav.edu.mx/daniel.glossman</a><br>
****************************************************************************=
*********************************</blockquote>
</body>
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