From chemistry-request@ccl.net Mon Apr 18 09:27:13 2005
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From: Malisa Chiappero <malisa [] mail.fcq.unc.edu.ar>
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Date: Mon, 18 Apr 2005 09:07:41 -0300
To: chemistry [] ccl.net
Subject: CH tunneling effect corrections in bond energy
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Hi

Any body knows how can I do to calculate the tunneling effect over de C-H bond
energy obtained with gaussian 03.

Thanks to all in advance

Malisa


Dr Malisa S Chiappero
Investigadora Asistente de CONICET
INFIQC-Universidad Nacional de Csrdoba.
Argentina.

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From chemistry-request@ccl.net Mon Apr 18 04:24:34 2005
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Dear All,

I want to calculate LogP for a series of drug molecules. Any one could 
recommend a program or method?

Thanks a lot,

Holly



From chemistry-request@ccl.net Mon Apr 18 06:14:56 2005
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From: Ralf Tonner <Tonner _()_ chemie.uni-marburg.de>
Subject: ONIOM Frequency Calc with External program
Date: Mon, 18 Apr 2005 12:16:21 +0200
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Dear all,

we try to carry out some frequency calculations with
Gaussian03 (Rev. C02) using the ONIOM scheme.
Calculating pure G03-frequencies is no problem
(e.g. B3LYP/6-31G(d):HF/STO-3G).

Now we try to use an external program for the
high level calculation of the model system:
>...
> ONIOM(External:HF/STO-3G)
>freq
>...

and G03 gives the output-message:
>...
> External calculation of energy, first and second
derivatives.
> MO and density RWFs will be updated without
deorthogonalization.
> Numerical evaluation of force-constants.
>...

The manual states with the ONIOM-keyword, that "Energies, 
gradients and [analytic] frequencies" are available.
Is there a way to calculate analytic second derivatives
using an external program in G03 ?

Any suggestions are very welcome.
Thanks in advance

Ralf

--
Ralf Tonner
Philipps Universitdt Marburg
  Fachbereich Chemie
  AK Frenking
Hans-Meerwein-Stra_e
35032 Marburg
Germany

Tel.: +49-6421/28-27030
Tonner _()_ chemie.uni-marburg.de



From chemistry-request@ccl.net Mon Apr 18 11:53:31 2005
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From: Eric Scerri <scerri [a] chem.ucla.edu>
Subject: International Meeting of ISPC/ abstracts & registration info
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Information concerning abstract submission and registration is now
available on the ISPC website www.chem.utk.edu/~ispc. (It is case
sensitive, by the way.)   We will have housing information available
soon. We would prefer to have abstracts submitted by May 1, 2005.


regards,
-- 


Dr. Eric Scerri ,
UCLA,
Department of Chemistry & Biochemistry,
607 Charles E. Young Drive East,
Los Angeles,  CA 90095-1569
USA

E-mail :   scerri [a] chem.ucla.edu
tel:  310 206 7443
fax:  310 206 2061
Web Page:    http://www.chem.ucla.edu/dept/Faculty/scerri/index.html

Editor  of  Foundations of Chemistry
http://www.springeronline.com/sgw/cda/frontpage/0,11855,4-0-70-35545882-0,00.html?referer=www.wkap.nl

Also see International Society for the Philosophy of Chemistry
http://ispc.sas.upenn.edu/


From chemistry-request@ccl.net Mon Apr 18 11:47:48 2005
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Date: Mon, 18 Apr 2005 10:47:41 CDT
From: Yan Zhao <yzhao(at)chem.umn.edu>
Subject: Re: CCL:ONIOM Frequency Calc with External program, another problem of Gaussian03
To: Ralf Tonner <Tonner(at)chemie.uni-marburg.de>
cc: CHEMISTRY(at)ccl.net
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This is a problem for Gaussian03. Their manual says analytical derivatives
are available for the "external" keyword. However when you look into the
code there is a comment line says that only first analytical gradient is
available, and Gaussian03 will do numerical second derivatives numerically.
Hopefully they will fix this for the next release version.

Yan

On 18 Apr 2005, Ralf Tonner wrote:
> Dear all,
> 
> we try to carry out some frequency calculations with
> Gaussian03 (Rev. C02) using the ONIOM scheme.
> Calculating pure G03-frequencies is no problem
> (e.g. B3LYP/6-31G(d):HF/STO-3G).
> 
> Now we try to use an external program for the
> high level calculation of the model system:
> >...
> > ONIOM(External:HF/STO-3G)
> >freq
> >...
> 
> and G03 gives the output-message:
> >...
> > External calculation of energy, first and second
> derivatives.
> > MO and density RWFs will be updated without
> deorthogonalization.
> > Numerical evaluation of force-constants.
> >...
> 
> The manual states with the ONIOM-keyword, that "Energies, 
> gradients and [analytic] frequencies" are available.
> Is there a way to calculate analytic second derivatives
> using an external program in G03 ?
> 
> Any suggestions are very welcome.
> Thanks in advance
> 
> Ralf
> 
> --
> Ralf Tonner
> Philipps Universitdt Marburg
>   Fachbereich Chemie
>   AK Frenking
> Hans-Meerwein-Stra_e
> 35032 Marburg
> Germany
> 
> Tel.: +49-6421/28-27030
> Tonner(at)chemie.uni-marburg.de
> 
> 
> 
> -= This is automatically added to each message by the mailing script =-
> To send e-mail to subscribers of CCL put the string CCL: on your Subject:
> line
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> 
> 
> 
> 
> 
***************************************
Yan Zhao     yzhao(at)chem.umn.edu
Smith Hall 232      (612)-625-5311
Department of Chemistry
University of Minnesota
207 Pleasant St SE
Minneapolis, MN 55455
***************************************



From chemistry-request@ccl.net Mon Apr 18 13:08:58 2005
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        "Computational Chemistry List" <chemistry-request(at)ccl.net>
Subject: Re: CCL:Partition Coefficient Calculation
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From: andras.borosy(at)givaudan.com
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Dear Holly,

For a bigger data set use EPSuit 
(http://www.epa.gov/oppt/exposure/docs/episuitedl.htm, free)  for medium 
and Marvin   (http://www.chemaxon.com/marvin/) for high quality 
predictions!

If you have only some structures (and you may want to know more octanol 
water logP) but enough computational power, use COSMOTherm 
(http://www.cosmologic.de/)!

Regards,
Dr. Andras Borosy
Seniour Scientist
Delivery Systems, Fragrance Research
Givaudan Schweiz AG
Ueberlandstr. 138
8600 D|bendorf
Switzerland
tel: + 41-1-8242164
fax: +41-1-8242926
e-mail: andras.borosy(at)givaudan.com





lhhu(at)yangtze.hku.hk
Sent by: "Computational Chemistry List" <chemistry-request(at)ccl.net>
18.04.2005 10:21

 
        To:     chemistry(at)ccl.net
        cc: 
        Subject:        CCL:Partition Coefficient Calculation



Dear All,

I want to calculate LogP for a series of drug molecules. Any one could 
recommend a program or method?

Thanks a lot,

Holly



-= This is automatically added to each message by the mailing script =-
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From chemistry-request@ccl.net Mon Apr 18 10:35:05 2005
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Date: Mon, 18 Apr 2005 16:32:31 +0200
From: Szabolcs Csepregi <scsepregi(at)chemaxon.com>
Organization: Chemaxon Ltd.
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To: lhhu(at)yangtze.hku.hk
CC: chemistry(at)ccl.net
Subject: Re: CCL:Partition Coefficient Calculation
References: <Pine.LNX.4.61.0504181617070.27824(at)yangtze.hku.hk>
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Holly,

Marvin has a logP prediction plugin. You can do any number of 
calculations on the demo page:

http://www.chemaxon.com/demosite/marvin/index.html

This is a poster about the theory behind, including results:

http://www.chemaxon.com/conf/Prediction_of_distribution_coefficient_using_microconstants.pdf

If you prefer a stand-alone application which also involves batch 
calculations, we also offer free academic licenses. For details, see

http://www.chemaxon.hu/forum/ftopic193.html

All the best,
Szabolcs

lhhu(at)yangtze.hku.hk wrote:
> 
> Dear All,
> 
> I want to calculate LogP for a series of drug molecules. Any one could 
> recommend a program or method?
> 
> Thanks a lot,
> 
> Holly
> 
> 
> 
> -= This is automatically added to each message by the mailing script =-
> To send e-mail to subscribers of CCL put the string CCL: on your 
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> use the Web based form from CCL Home Page 
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> 
> 
> 
> 
> 

-- 
Szabolcs Csepregi, PhD
ChemAxon Ltd.
Maramaros koz 3/A, Budapest, 1037 Hungary
http://www.chemaxon.com
Cell: +3620 4219863
Tel: +361 4532661
Fax: +361 4532659
mailto:scsepregi(at)chemaxon.com


From chemistry-request@ccl.net Mon Apr 18 10:37:02 2005
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From: "Suresh Singh" <ssingh[at]vitaerx.com>
To: <CHEMISTRY[at]ccl.net>
Subject: CCL: Second Call for papers for the Fall ACS symposium on "Chemical Information and Open Access"
Date: Mon, 18 Apr 2005 10:36:39 -0400
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Dear Colleagues,
=20
This is a second call inviting you all to submit papers for the =
symposium on
"Chemical Information and Open Access." This symposium will take place =
as
part of the CINF section at the 230th American Chemical Society National
Meeting, August 28-September 1 in Washington, DC.
=20
We are organizing a symposium to discuss chemical information and open
access. We all know scientific literature from broad areas of chemistry =
and
biology represents a rich source of knowledge for the scientists in the
medical sciences field.  Journal abstracts, full-text scientific =
articles,
and chemical patents are readily available in electronic form and =
accessible
through a variety of mechanisms.   Scientists needing to identify =
efficient
reactions, new and/or novel lead compounds, compounds for SAR analyses,
understand in vivo behavior of molecules, will use the prior art to
facilitate their efforts.  The volume of electronic information has been
rapidly increasing and will continue to do so; therefore computational
techniques for automatically identifying and extracting chemical names,
chemical and biological properties, and chemical reactions from =
scientific
documents will become ever more essential.=20
=20
In the biological sciences field a large body work has been carried out =
by a
broad array of computational techniques to mine biological data both in =
the
academia and in the industry. This has largely been possible due to the
availability of open access to the data.  Such open access to chemical
information, were it to ever happen, would greatly increase the level of
research activity in the chemical sciences field and lead to greater =
benefit
to the medicinal sciences community at large.
=20
Given the scope of the topic, the idea of the symposium is to bring
scientists together from diverse backgrounds to discuss novel techniques =
and
resources developed to address the issues outlined above. This session =
is
sponsored by:
=20
The Chemical Information Division (CINF) and the Division of Medicinal
Chemistry (MEDI).
=20
All are invited to participate and submit abstracts for this session.
Please use the OASYS to submit your abstract. You can access the CINF
symposia at OASYS via
http://oasys.acs.org/acs/230nm/cinf/papers/index.cgi.=20
=20
The deadline for submitting abstracts is  May 03, 2005. =20
=20
=20
Symposium organizers:
=20
Suresh B. Singh           &          Richard Hull
Vitae Pharmaceuticals               Axontologic, Inc.
502 West Office Center Drive      12565 Research Parkway, Suite 300
Fort Washington, PA 19034        Orlando, FL 32826
V:215-461-2048                         V:407-737-7772
F:215-461-2006                          F:407-737-2512
ssingh[at]vitaerx.com                   hull[at]axontologic.com=20
=20

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<DIV><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p><SPAN=20
class=3D803273016-23032005>Dear Colleagues,</SPAN></o:p></SPAN></DIV>
<DIV><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p><SPAN=20
class=3D803273016-23032005><SPAN=20
class=3D803273016-23032005></SPAN></SPAN></o:p></SPAN>&nbsp;</DIV>
<DIV><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p><SPAN=20
class=3D803273016-23032005><SPAN class=3D803273016-23032005><SPAN=20
class=3D222232714-18042005>This is a second call&nbsp;inviting</SPAN>=20
you&nbsp;<SPAN class=3D222232714-18042005><FONT color=3D#0000ff><FONT=20
color=3D#000000>all </FONT></FONT></SPAN>to&nbsp;</SPAN>submit papers =
for the=20
symposiu<SPAN class=3D803273016-23032005><FONT color=3D#0000ff><FONT =
color=3D#000000>m=20
on "Chemical Information and Open Access." This symposium will take =
place as=20
part of the CINF section at </FONT></FONT></SPAN>the 230th American =
Chemical=20
Society National Meeting, August 28-September 1 in Washington,=20
DC.</SPAN></o:p></SPAN></DIV>
<DIV><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p><SPAN=20
class=3D803273016-23032005></SPAN></o:p></SPAN>&nbsp;</DIV>
<DIV class=3DSection1>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">We are =
organizing a=20
symposium to discuss chemical information and open access. We all know=20
scientific literature from broad areas of chemistry and biology =
represents a=20
rich source of knowledge for the scientists in the medical sciences =
field.<SPAN=20
style=3D"mso-spacerun: yes">&nbsp; </SPAN>Journal abstracts, full-text =
scientific=20
articles, and chemical patents are readily available in electronic form =
and=20
accessible through a variety of mechanisms.<SPAN=20
style=3D"mso-spacerun: yes">&nbsp;&nbsp; </SPAN>Scientists needing to =
identify=20
efficient reactions, new and/or novel lead compounds, compounds for SAR=20
analyses, understand in vivo behavior of molecules, will use the prior =
art to=20
facilitate their efforts.<SPAN style=3D"mso-spacerun: yes">&nbsp; =
</SPAN>The=20
volume of electronic information has been rapidly increasing and will =
continue=20
to do so; therefore computational techniques for automatically =
identifying and=20
extracting chemical names, chemical and biological properties, and =
chemical=20
reactions from scientific documents will become ever more essential.=20
<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">In the =
biological=20
sciences field a large body work has been carried out by a broad array =
of=20
computational techniques to mine biological data both in the academia =
and in the=20
industry. This has largely been possible due to the availability of open =
access=20
to the data.<SPAN style=3D"mso-spacerun: yes">&nbsp; </SPAN>Such open =
access to=20
chemical information, were it to ever happen, would greatly increase the =
level=20
of research activity in the chemical sciences field and lead to greater =
benefit=20
to the medicinal sciences community at =
large.<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">Given the =
scope of the=20
topic, the idea of the symposium is to bring scientists together from =
diverse=20
backgrounds to discuss novel techniques and resources developed to =
address the=20
issues outlined above. This session is sponsored=20
by:<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><SPAN =
class=3DGramE><FONT=20
face=3DArial size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial">The Chemical=20
Information Division (CINF) and the Division of Medicinal Chemistry=20
(MEDI).</SPAN></FONT></SPAN><FONT face=3DArial size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">All are invited to =
participate and=20
submit abstracts for this session.<SPAN style=3D"mso-spacerun: =
yes">&nbsp;=20
</SPAN>Please use the OASYS to submit <SPAN class=3DGramE>your</SPAN> =
abstract.=20
You can access the CINF symposia at OASYS via&nbsp;<SPAN=20
class=3D140424516-28032005><FONT =
color=3D#0000ff>&nbsp;</FONT></SPAN></SPAN><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><SPAN=20
class=3D140424516-28032005>&nbsp;</SPAN><A=20
href=3D"http://oasys.acs.org/acs/230nm/cinf/papers/index.cgi">http://oasy=
s.acs.org/acs/230nm/cinf/papers/index.cgi</A><SPAN=20
class=3D140424516-28032005><FONT =
color=3D#0000ff>.&nbsp;</FONT></SPAN></SPAN></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">The deadline for =
submitting=20
abstracts is&nbsp;<SPAN class=3D222232714-18042005><FONT=20
color=3D#0000ff>&nbsp;</FONT><FONT color=3D#000000>May 03</FONT></SPAN>, =
2005.<SPAN=20
style=3D"mso-spacerun: yes">&nbsp; </SPAN></SPAN></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">Symposium=20
organizers:<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: =
Arial"><o:p>&nbsp;</o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><B><FONT =
face=3DArial=20
size=3D2><SPAN=20
style=3D"FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">Suresh =
B.=20
Singh</SPAN></FONT></B><FONT face=3DArial size=3D2><SPAN=20
style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><SPAN=20
style=3D"mso-tab-count: =
1">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
</SPAN>&amp;<SPAN=20
style=3D"mso-tab-count: =
1">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
</SPAN><B><SPAN style=3D"FONT-WEIGHT: bold">Richard=20
Hull<o:p></o:p></SPAN></B></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">Vitae=20
Pharmaceuticals<SPAN=20
style=3D"mso-spacerun: =
yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;=20
</SPAN>Axontologic, Inc.<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">502 West =
Office Center=20
Drive<SPAN style=3D"mso-tab-count: 1">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</SPAN>12565=20
Research Parkway, Suite 300<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">Fort =
Washington, PA=20
19034<SPAN style=3D"mso-tab-count: =
1">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
</SPAN>Orlando, FL 32826<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">V<SPAN=20
class=3DGramE>:215</SPAN>-461-2048<SPAN=20
style=3D"mso-tab-count: =
3">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;=20
</SPAN>V:407-737-7772<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial">F<SPAN=20
class=3DGramE>:215</SPAN>-461-2006<SPAN=20
style=3D"mso-tab-count: =
3">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;=20
</SPAN>F:407-737-2512<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal style=3D"mso-layout-grid-align: none"><FONT =
face=3DArial=20
size=3D2><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Arial"><A=20
href=3D"mailto:ssingh[at]vitaerx.com">ssingh[at]vitaerx.com</A> <SPAN=20
style=3D"mso-tab-count: =
2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
</SPAN><A href=3D"mailto:hull[at]axontologic.com">hull[at]axontologic.com</A>=20
<o:p></o:p></SPAN></FONT></P>
<P class=3DMsoNormal><FONT face=3D"Times New Roman" size=3D3><SPAN=20
style=3D"FONT-SIZE: =
12pt"><o:p>&nbsp;</o:p></SPAN></FONT></P></DIV></BODY></HTML>

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From chemistry-request@ccl.net Mon Apr 18 22:00:04 2005
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From: "Ming, Jin, Zhou" <fit_tone :: yahoo.com>
To: chemistry :: ccl.net
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Subject: W:is there a way to develop opls ff parameter of an unusial molecule?
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hello
 
i want to to develop opls ff parameter of an unusial molecule, in principle, such parameter can be derived from QM calculation.  but i don't exactly know it, can some body give some advice or list some papers about that. thank you very much!

Jinming



From chemistry-request@ccl.net Mon Apr 18 17:14:18 2005
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Date: Mon, 18 Apr 2005 14:14:09 -0700
From: "DeJong, Wibe A" <Wibe.DeJong [a] pnl.gov>
Subject: Call for papers fall ACS symposium
 "Chemistry in the Large - Teraflop Computing and beyond"
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 "Chemistry in the Large - Teraflop Computing and beyond"
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Dear colleagues,
You are invited to submit papers for the symposium "Chemistry in the
Large - Teraflop Computing and beyond". This symposium will take place
as part of the COMP section symposia at the 230th American Chemical
Society National Meeting, August 28-September 1 in Washington, DC.
Note: the deadline for submitting abstracts is April 25, i.e. next
Monday.
The goal of this symposium is to discuss current and future applications
and challenges for computational chemistry research on large teraflop
computer systems and beyond. What are the large scientific challenges
that are being solved today? What will the science be that can be done
on tera- and petascale computers? Do we need to change the algorithms
and/or paradigms in computational chemistry? Sessions will include
topics such as:
	* Searching for chemical accuracy: terascale computing with high
accuracy ab inito methodologies
	* Simulating biological processes on thousands of processors
	* Teraflop computing in geochemistry, nanoscience and catalysis
	* Making computational chemistry codes efficient beyond the
terascale=20
In addition a general session on future scientific challenges in
computational chemistry on petaflop computing platforms is available.
The deadline for submittal of abstracts via the ACS OASYS abstract
system (http://oasys.acs.org/oasys.htm) for the symposium is April 25,
2005. So, please submit soon! More information about this symposium can
be obtained from the authors (Theresa.Windus [a] pnl.gov,
bert.dejong [a] pnl.gov).
With best regards,=20
Theresa L. Windus and Wibe A. de Jong=20


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<TITLE>Call for papers fall ACS symposium &#8220;Chemistry in the Large =
&#8211; Teraflop Computing and beyond&#8221;</TITLE>
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<P><FONT FACE=3D"Times New Roman">Dear colleagues,</FONT>

<BR><FONT FACE=3D"Times New Roman">You are invited to submit papers for =
the symposium &#8220;Chemistry in the Large &#8211; Teraflop Computing =
and beyond&#8221;. This symposium will take place as part of the COMP =
section symposia at the 230<SUP>th</SUP> American Chemical Society =
National Meeting, August 28-September 1 in Washington, DC.</FONT></P>

<P><FONT FACE=3D"Times New Roman">Note: the deadline for submitting =
abstracts is April 25, i.e. next Monday.</FONT>

<BR><FONT FACE=3D"Times New Roman">The goal of this symposium is to =
discuss current and future applications and challenges for computational =
chemistry research on large teraflop computer systems and beyond. What =
are the large scientific challenges that are being solved today? What =
will the science be that can be done on tera- and petascale computers? =
Do we need to change the algorithms and/or paradigms in computational =
chemistry? Sessions will include topics such as:</FONT></P>
<UL>
<P><FONT FACE=3D"Symbol">&middot;</FONT><FONT FACE=3D"Times New Roman"> =
Searching for chemical accuracy: terascale computing with high =
accuracy<I> ab inito</I> methodologies<BR>
</FONT><FONT FACE=3D"Symbol">&middot;</FONT><FONT FACE=3D"Times New =
Roman"> Simulating biological processes on thousands of processors<BR>
</FONT><FONT FACE=3D"Symbol">&middot;</FONT><FONT FACE=3D"Times New =
Roman"> Teraflop computing in geochemistry, nanoscience and =
catalysis<BR>
</FONT><FONT FACE=3D"Symbol">&middot;</FONT><FONT FACE=3D"Times New =
Roman"> Making computational chemistry codes efficient beyond the =
terascale </FONT>
</UL>
<P><FONT FACE=3D"Times New Roman">In addition a general session on =
future scientific challenges in computational chemistry on petaflop =
computing platforms is available.</FONT></P>

<P><FONT FACE=3D"Times New Roman">The deadline for submittal of =
abstracts via the ACS OASYS abstract system (</FONT><A =
HREF=3D"http://oasys.acs.org/oasys.htm"><U><FONT COLOR=3D"#0000FF" =
FACE=3D"Times New =
Roman">http://oasys.acs.org/oasys.htm</FONT></U></A><FONT FACE=3D"Times =
New Roman">) for the symposium is April 25, 2005. So, please submit =
soon! More information about this symposium can be obtained from the =
authors (</FONT><A HREF=3D"mailto:Theresa.Windus [a] pnl.gov"><U><FONT =
COLOR=3D"#0000FF" FACE=3D"Times New =
Roman">Theresa.Windus [a] pnl.gov</FONT></U></A><FONT FACE=3D"Times New =
Roman">, </FONT><A HREF=3D"mailto:bert.dejong [a] pnl.gov"><U><FONT =
COLOR=3D"#0000FF" FACE=3D"Times New =
Roman">bert.dejong [a] pnl.gov</FONT></U></A><FONT FACE=3D"Times New =
Roman">).</FONT></P>

<P><FONT FACE=3D"Times New Roman">With best regards,<BR>
Theresa L. Windus and Wibe A. de Jong </FONT>
</P>

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