From owner-chemistry@ccl.net Mon Oct 13 01:38:01 2008
From: "Kshatresh Dutta Dubey kshatresh=gmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: wrong lewis structure found
Message-Id: <-37902-081013012703-28509-48W9KCwLwo8ihTM1VWrEAQ.@.server.ccl.net>
X-Original-From: "Kshatresh Dutta Dubey" <kshatresh|-|gmail.com>
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Sent to CCL by: "Kshatresh Dutta Dubey" [kshatresh_-_gmail.com]
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Dear all,

When i am using my system(protein ligand complex) it is giving error like
'wrong lewis structure found' in studying molecular dynamics of system.

What corrections i have to do to overcome this error?

Thanks in advance.

kshatresh

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Dear all,<br><br>When i am using my system(protein ligand complex) it is giving error like &#39;wrong lewis structure found&#39; in studying molecular dynamics of system.<br><br>What corrections i have to do to overcome this error?<br>
<br>Thanks in advance.<br><br>kshatresh<br>

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From owner-chemistry@ccl.net Mon Oct 13 03:51:01 2008
From: "Barbault Florent florent.barbault[]paris7.jussieu.fr" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: docking
Message-Id: <-37903-081012180829-25068-t5bixxkhwEOxsyX1SSGvJg]~[server.ccl.net>
X-Original-From: "Barbault Florent" <florent.barbault- -paris7.jussieu.fr>
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Sent to CCL by: "Barbault Florent" [florent.barbault-$-paris7.jussieu.fr]
Hi,

Autodock (http://autodock.scripps.edu/) is a free software for doing 
molecular docking calculations. Dock (http://dock.compbio.ucsf.edu/) 
is also a free software well known for these calculations. These two 
softwares are the most cited (autodock first then dock) in this 
domain.
Hope this will help you

Best regards
Florent Barbault

On Sun, 12 Oct 2008 10:23:41 -0400
  "neeraj misra neerajmisra(0)hotmail.com" <owner-chemistry : ccl.net> 
wrote:
> 
> Sent to CCL by: "neeraj  misra" [neerajmisra[-]hotmail.com]
> CAN ANYONE SUGGEST SOME FREE DOCKING PROGRAM WHICH IS EASILY 
>AVAILABLE.
> THANKS IN ADVANCE
> 
> 
> 
> -= This is automatically added to each message by the mailing script 
>=-
> To recover the email address of the author of the message, please 
>change> Conferences: 
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From owner-chemistry@ccl.net Mon Oct 13 20:26:01 2008
From: "Bienstock, Rachelle (NIH/NIEHS) C biensto1]-[niehs.nih.gov" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: REMINDER:OASYS deadline for CINF Fragment Based Drug Design Symposium Rapidly Approaching (Oct. 20)
Message-Id: <-37904-081013150142-19731-PO8CTpabol4ulIBys8l2QA#%#server.ccl.net>
X-Original-From: "Bienstock, Rachelle (NIH/NIEHS) [C]" <biensto1||niehs.nih.gov>
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Sent to CCL by: "Bienstock, Rachelle (NIH/NIEHS) [C]" [biensto1:niehs.nih.gov]
This is a multi-part message in MIME format.

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Special CINF Symposium At Spring ACS National Meeting on Fragment Based
Drug Design, March 22-26, 2009, Salt Lake City, Utah


I would like to inform you all regarding this symposium, and invite you
to submit abstracts:=20

This is a brief description of the symposium:=20

Library Design, Search Methods and Applications of Fragment-Based Drug
Design=20

Computational methodologies used for fragment library and scaffold
design, optimization, and computational fragment docking, growing and
linking techniques. Successful applications of these computational
techniques which demonstrate enhanced conformational space sampling and
novel lead generation with increased chemical diversity.=20



All abstracts must be submitted through the ACS online OASYS system,
which for this symposium=20

will be available beginning August 25th The abstract submission URL will
be=20

http://oasys.acs.org/acs/237nm/cinf/papers/index.cgi
<http://www.linkedin.com/redirect?url=3Dhttp%3A%2F%2Foasys%2Eacs%2Eorg%2F=
a
cs%2F237nm%2Fcinf%2Fpapers%2Findex%2Ecgi&urlhash=3DHLPv&_t=3Ddisc_detail_=
lin
k> =20

25th August - OASYS author submission opens=20

20th October - OASYS author submission closes=20

3rd November - OASYS closes to symposium organizers=20

=20


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<h1 style=3D'background:white'><b><font size=3D6 color=3Dblack =
face=3DArial><span
lang=3DEN =
style=3D'font-size:24.0pt;font-family:Arial;color:black'>Special CINF
Symposium At Spring ACS National Meeting on Fragment Based Drug Design, =
March
22-26, 2009, <st1:place w:st=3D"on"><st1:City w:st=3D"on">Salt Lake =
City</st1:City>,
 <st1:State =
w:st=3D"on">Utah</st1:State></st1:place><o:p></o:p></span></font></b></h1=
>

<p class=3Dq-details style=3D'background:white'><font size=3D1 =
color=3Dblack
face=3DArial><span lang=3DEN =
style=3D'font-size:7.5pt;font-family:Arial;color:black'>I
would like to inform you all regarding this symposium, and invite you to =
submit
abstracts: <br>
<br>
This is a brief description of the symposium: <br>
<br>
Library Design, Search Methods and Applications of Fragment-Based Drug =
Design <br>
<br>
Computational methodologies used for fragment library and scaffold =
design,
optimization, and computational fragment docking, growing and linking
techniques. Successful applications of these computational techniques =
which
demonstrate enhanced conformational space sampling and novel lead =
generation
with increased chemical diversity. <br>
<br>
<br>
<br>
All abstracts must be submitted through the ACS online OASYS system, =
which for
this symposium <br>
<br>
will be available beginning August 25th The abstract submission URL will =
be <br>
<br>
<a
href=3D"http://www.linkedin.com/redirect?url=3Dhttp%3A%2F%2Foasys%2Eacs%2=
Eorg%2Facs%2F237nm%2Fcinf%2Fpapers%2Findex%2Ecgi&amp;urlhash=3DHLPv&amp;_=
t=3Ddisc_detail_link"
target=3D"_blank">http://oasys.acs.org/acs/237nm/cinf/papers/index.cgi</a=
> <br>
<br>
25th August - OASYS author submission opens <br>
<br>
20th October - OASYS author submission closes <br>
<br>
3rd November - OASYS closes to symposium organizers =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

</div>

</body>

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From owner-chemistry@ccl.net Mon Oct 13 21:01:01 2008
From: "Adam Hunter spacyhunter{=}gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Small molecules with HF SCF convergence difficulty
Message-Id: <-37905-081013201848-5020-lnM1EnECSBBk3RTC52WvaQ-,-server.ccl.net>
X-Original-From: Adam Hunter <spacyhunter**gmail.com>
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Sent to CCL by: Adam Hunter [spacyhunter#gmail.com]
hi, all,
    I'm studying the SCF convergence problem. Can anybody provide me 
some small molecules which are hard to converge with the Hartree-Fock 
method? I know several such examples with DFT convergence difficulty, 
but have not found good examples for the Hartree-Fock method.
   Any help will be greatly appreciated. Thank you very much!
all the best
Adam