From owner-chemistry@ccl.net Mon May 21 08:29:01 2007
From: "Kalyan chaitanya kalyanpulipaka a gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: NAMD question
Message-Id: <-34313-070521014942-25667-gu7g1hgt+uOKLCJ49kwThg]=[server.ccl.net>
X-Original-From: "Kalyan chaitanya" <kalyanpulipaka ~~ gmail.com>
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Sent to CCL by: "Kalyan chaitanya" [kalyanpulipaka|gmail.com]
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Dear  cheri mcferrin,

Look into the NAMD manual,  its clearly mentioned here is the link
http://www.vegazz.net/ in that look into tutuorial probably this may help
you. all the best,

kalyan.


On 5/18/07, Cheri A McFerrin cmcfer1^^^lsu.edu <owner-chemistry/a\ccl.net>
wrote:
>
>
> Sent to CCL by: "Cheri A McFerrin" [cmcfer1||lsu.edu]
> hi all,
>
> i am interested in running a NAMD simulation using o-ter-phenyl (2 phenyl
> rings attached to a benzene at its ortho positions) as this molecule goes
> through a glass-transition temperature when the temperature is gradually
> lowered.  i would like to represent o-ter-phenyl as 3 points in space with a
> rigid bond distance between these points, each point has zero charge, and
> the angle between the 3 points is approx 72 degrees.  does anyone know how
> to run a NAMD simulation when the bond distances and angles are constrained
> to constant values?
>
> thanks in advance.  cheri mcferrin>
>
>
>

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<div>Dear&nbsp; cheri mcferrin,</div>
<div>&nbsp;</div>
<div>Look into the NAMD manual,&nbsp; its clearly mentioned here is the link <a href="http://www.vegazz.net/">http://www.vegazz.net/</a>&nbsp;in that look into tutuorial probably this may help you. all the best,</div>
<div>&nbsp;</div>
<div>kalyan.<br><br>&nbsp;</div>
<div><span class="gmail_quote">On 5/18/07, <b class="gmail_sendername">Cheri A McFerrin cmcfer1^^^<a href="http://lsu.edu">lsu.edu</a></b> &lt;<a href="mailto:owner-chemistry/a\ccl.net">owner-chemistry/a\ccl.net</a>&gt; wrote:
</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>Sent to CCL by: &quot;Cheri A McFerrin&quot; [cmcfer1||lsu.edu]<br>hi all,<br><br>i am interested in running a NAMD simulation using o-ter-phenyl (2 phenyl rings attached to a benzene at its ortho positions) as this molecule goes through a glass-transition temperature when the temperature is gradually lowered.&nbsp;&nbsp;i would like to represent o-ter-phenyl as 3 points in space with a rigid bond distance between these points, each point has zero charge, and the angle between the 3 points is approx 72 degrees.&nbsp;&nbsp;does anyone know how to run a NAMD simulation when the bond distances and angles are constrained to constant values?
<br><br>thanks in advance.&nbsp;&nbsp;cheri mcferrin<br><br><br><br<br<br<br<br><br>E-mail to subscribers: <a href="mailto:CHEMISTRY/a\ccl.net">CHEMISTRY/a\ccl.net</a> or use:<br>&nbsp;&nbsp;&nbsp;&nbsp; <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message
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From owner-chemistry@ccl.net Mon May 21 10:14:01 2007
From: "Shobe, David David.Shobe[A]sud-chemie.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: Defining quadrupole in Gaussian 03
Message-Id: <-34314-070521095956-25924-mhGzHu37I8MlYL5IqR5mVA#,#server.ccl.net>
X-Original-From: "Shobe, David" <David.Shobe:+:sud-chemie.com>
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Sent to CCL by: "Shobe, David" [David.Shobe~!~sud-chemie.com]
In other words, you are trying to improve the fit to the electrostatic
potential by using, instead of a single "atomic" charge (one point
charge per atom, located at the atomic nucleus), a set of K point
charges that can be placed anywhere.  In the case of N2, you want K=4
point charges in order to fit the quadrupole moment as well as the
dipole moment.  

"Manipulating Gaussian" in this case probably means writing your own
module in Fortran. 

--David Shobe

-----Original Message-----
> From: owner-chemistry**ccl.net [mailto:owner-chemistry**ccl.net] 
Sent: Friday, May 18, 2007 1:13 PM
To: Shobe, David
Subject: CCL:G: Defining quadrupole in Gaussian 03


Sent to CCL by: "Andrew Joseph Adamczyk" [a-adamczyk]=[northwestern.edu]
Hello Everyone,

Ultimately I want to assign the charges for the quadrupole moment in N2
against the bias in Gaussian described below (or perhaps persuade
against the bias).

That is, I am able to generate the quadrupole tensor which has nonzero
components Qxx, Qyy, and Qzz.  The latter of which is the calculated
quadrupole moment for N2.  This is with the bias that the quadrupole is
of -++- conformation. 

I also ran the pop=chelpg option and received the following output which
only constrains the dipole moment giving zero partial charges:

Breneman (CHELPG) radii used.
 Generate Potential Derived Charges using the Breneman model, NDens= 1.
 Grid spacing= 0.300 Box extension= 2.800
 NStep X,Y,Z=   20     20     24   Total possible points=        9600
 Number of Points to Fit=    3328

 **********************************************************************
    
            Electrostatic Properties Using The SCF Density
 
 **********************************************************************
 
       Atomic Center    1 is at   0.000000  0.000000  0.554640
       Atomic Center    2 is at   0.000000  0.000000 -0.554640
    3328 points will be used for fitting atomic charges  Fitting point
charges to eletrostatic potential
 Charges from ESP fit, RMS=   0.00536 RRMS=   1.00000:
 Charge=   0.00000 Dipole=     0.0000     0.0000     0.0000 Tot=
0.0000
              1
     1  N    0.000000
     2  N    0.000000

If anyone is able to manipulate Gaussian to allow for unique quadrupole
arrangements (with point charges perhaps) in an effort to generate the
electrostatic potential surface, your suggestions would be greatly
appreciated.

Thank you in advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. 
Thank you.


From owner-chemistry@ccl.net Mon May 21 11:52:00 2007
From: "Marcel Swart marcel.swart^icrea.es" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: Defining quadrupole in Gaussian 03
Message-Id: <-34315-070521114431-23970-e0/5l0UIGlHJLBeuEbaxLQ(~)server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart|icrea.es>
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Sent to CCL by: Marcel Swart [marcel.swart*icrea.es]

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In fact, you only need one additional point charge, located at the =20
center of the molecule;
> from the supporting information of our paper on Multipole Derived =20
Charges
(J.Comput.Chem. 2001, 22, 79-88):

               Multipoles from ADF

             MDC-M     MDC-D     MDC-Q     Fit Expn   Exp.val
Qtot        .0000     .0000     .0000        .0000     .0000
Dip-x       .0000     .0000     .0000        .0000     .0000
Dip-y       .0000     .0000     .0000        .0000     .0000
Dip-z       .0000     .0000     .0000        .0000     .0000
Quad-xx     .0000    -.0300     .4895        .4895     .5611
Quad-xy     .0000     .0000     .0000        .0000     .0000
Quad-xz     .0000     .0000     .0000        .0000     .0000
Quad-yy     .0000    -.0300     .4895        .4895     .5611
Quad-yz     .0000     .0000     .0000        .0000     .0000
Quad-zz     .0000     .0600    -.9790       -.9790   -1.1223

             Multipole derived charges

             MDC-M     MDC-D     MDC-Q
N           .0000     .0277    -.4517
XX          .0000    -.0553     .9035
N           .0000     .0277    -.4517

Note, the charges reproduce the values from the fit-density (which =20
are given in
the "Fit Expn" column; the "Exp.val" column is obtained with the =20
"exact" density;
details can be found in the paper).

On May 21, 2007, at 3:59 PM, Shobe, David David.Shobe[A]sud-=20
chemie.com wrote:

> In other words, you are trying to improve the fit to the electrostatic
> potential by using, instead of a single "atomic" charge (one point
> charge per atom, located at the atomic nucleus), a set of K point
> charges that can be placed anywhere.  In the case of N2, you want K=3D4
> point charges in order to fit the quadrupole moment as well as the
> dipole moment.
>
> "Manipulating Gaussian" in this case probably means writing your own
> module in Fortran.
>
> --David Shobe

=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96
dr. Marcel Swart

ICREA researcher at
Institut de Qu=EDmica Computacional
Universitat de Girona

Campus Montilivi
17071 Girona
Catalunya (Spain)

fax
+34-972-418356
e-mail
marcel.swart .. icrea.es
marcel.swart .. udg.edu
web
http://www.icrea.es/pag.asp?id=3DMarcel.Swart
http://iqc.udg.edu/~marcel
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96




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<HTML><BODY style=3D"word-wrap: break-word; -khtml-nbsp-mode: space; =
-khtml-line-break: after-white-space; ">In fact, you only need one =
additional point charge, located at the center of the molecule;<DIV>from =
the supporting information of our paper on Multipole Derived =
Charges</DIV><DIV>(J.Comput.Chem. 2001, 22, 79-88):</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">=A0 =A0 =A0=A0 =A0=A0 =A0=A0=
 =A0Multipoles from ADF</FONT></DIV><DIV><FONT class=3D"Apple-style-span" =
face=3D"Courier New"><BR =
class=3D"khtml-block-placeholder"></FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">=A0 =A0 =A0 =A0 =A0 =A0 =
MDC-M=A0 =A0=A0 MDC-D=A0 =A0=A0 MDC-Q=A0 =A0=A0 Fit Expn=A0=A0 =
Exp.val</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New">Qtot=A0 =A0 =A0 =A0 .0000=A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0 =A0 =
=A0 .0000=A0 =A0=A0 .0000</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">Dip-x=A0 =A0 =A0=A0 =
.0000=A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0 =A0 =A0 .0000=A0 =A0=A0 =
.0000</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New">Dip-y=A0 =A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0 =A0 =
=A0 .0000=A0 =A0=A0 .0000</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">Dip-z=A0 =A0 =A0=A0 =
.0000=A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0 =A0 =A0 .0000=A0 =A0=A0 =
.0000</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New">Quad-xx=A0 =A0=A0 .0000=A0 =A0 -.0300=A0 =A0=A0 .4895=A0 =A0 =A0 =A0 =
.4895=A0 =A0=A0 .5611</FONT></DIV><DIV><FONT class=3D"Apple-style-span" =
face=3D"Courier New">Quad-xy=A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0=A0 =
.0000=A0 =A0 =A0 =A0 .0000=A0 =A0=A0 .0000</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">Quad-xz=A0 =A0=A0 .0000=A0=
 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0 =A0 =A0 .0000=A0 =A0=A0 =
.0000</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New">Quad-yy=A0 =A0=A0 .0000=A0 =A0 -.0300=A0 =A0=A0 .4895=A0 =A0 =A0 =A0 =
.4895=A0 =A0=A0 .5611</FONT></DIV><DIV><FONT class=3D"Apple-style-span" =
face=3D"Courier New">Quad-yz=A0 =A0=A0 .0000=A0 =A0=A0 .0000=A0 =A0=A0 =
.0000=A0 =A0 =A0 =A0 .0000=A0 =A0=A0 .0000</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">Quad-zz=A0 =A0=A0 .0000=A0=
 =A0=A0 .0600=A0 =A0 -.9790=A0 =A0 =A0=A0 -.9790=A0=A0 =
-1.1223</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New"><BR class=3D"khtml-block-placeholder"></FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">=A0 =A0 =A0 =A0 =A0 =A0 =
Multipole derived charges</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New"><BR =
class=3D"khtml-block-placeholder"></FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">=A0 =A0 =A0 =A0 =A0 =A0 =
MDC-M=A0 =A0=A0 MDC-D=A0 =A0=A0 MDC-Q</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">N=A0 =A0 =A0 =A0 =A0=A0 =
.0000=A0 =A0=A0 .0277=A0 =A0 -.4517</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">XX=A0 =A0 =A0 =A0 =A0 =
.0000=A0 =A0 -.0553=A0 =A0=A0 .9035</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">N=A0 =A0 =A0 =A0 =A0=A0 =
.0000=A0 =A0=A0 .0277=A0 =A0 -.4517</FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New"><BR =
class=3D"khtml-block-placeholder"></FONT></DIV><DIV><FONT =
class=3D"Apple-style-span" face=3D"Courier New">Note, the charges =
reproduce the values from the fit-density (which are given =
in</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New">the "Fit Expn" column; the "Exp.val" column is obtained with the =
"exact" density;</FONT></DIV><DIV><FONT class=3D"Apple-style-span" =
face=3D"Courier New">details can be found in the =
paper).</FONT></DIV><DIV><FONT class=3D"Apple-style-span" face=3D"Courier =
New"><BR></FONT><DIV><DIV>On May 21, 2007, at 3:59 PM, Shobe, David =
David.Shobe[A]sud-chemie.com wrote:</DIV><BR =
class=3D"Apple-interchange-newline"><BLOCKQUOTE type=3D"cite"><DIV>In =
other words, you are trying to improve the fit to the =
electrostatic</DIV> <DIV>potential by using, instead of a single =
"atomic" charge (one point</DIV> <DIV>charge per atom, located at the =
atomic nucleus), a set of K point</DIV> <DIV>charges that can be placed =
anywhere.=A0 In the case of N2, you want K=3D4</DIV> <DIV>point charges =
in order to fit the quadrupole moment as well as the</DIV> <DIV>dipole =
moment. =A0</DIV> <DIV><BR></DIV> <DIV>"Manipulating Gaussian" in this =
case probably means writing your own</DIV> <DIV>module in =
Fortran.=A0</DIV> <DIV><BR></DIV> <DIV>--David Shobe</DIV> =
</BLOCKQUOTE></DIV><BR><DIV> =
<DIV>=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96</DIV><DIV>=
dr. Marcel Swart</DIV><DIV><BR></DIV><DIV>ICREA =
researcher=A0at</DIV><DIV>Institut de Qu=EDmica =
Computacional</DIV><DIV>Universitat de =
Girona</DIV><DIV><BR></DIV><DIV>Campus Montilivi</DIV><DIV>17071 =
Girona</DIV><DIV>Catalunya (Spain)</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>fax</DIV><DIV>+34-972-418356<=
/DIV><DIV>e-mail</DIV><DIV><A =
href=3D"mailto:marcel.swart .. icrea.es">marcel.swart .. icrea.es</A></DIV><DIV>=
<A =
href=3D"mailto:marcel.swart .. udg.edu">marcel.swart .. udg.edu</A></DIV><DIV>we=
b</DIV><DIV><A =
href=3D"http://www.icrea.es/pag.asp?id=3DMarcel.Swart">http://www.icrea.es=
/pag.asp?id=3DMarcel.Swart</A></DIV><DIV><A =
href=3D"http://iqc.udg.edu/~marcel">http://iqc.udg.edu/~marcel</A></DIV><D=
IV>=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96</DIV><DIV><BR=
 class=3D"khtml-block-placeholder"></DIV><BR =
class=3D"Apple-interchange-newline"> </DIV><BR></DIV></BODY></HTML>=

--Apple-Mail-2--408414437--


From owner-chemistry@ccl.net Mon May 21 12:26:00 2007
From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas : chem.elte.hu" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Conformation search with Monte Carlo method
Message-Id: <-34316-070521120847-31553-wRVe8VpVubvLUsgdRUDTVw::server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas <farkas{=}chem.elte.hu>
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Date: Mon, 21 May 2007 18:05:18 +0200
Mime-Version: 1.0


Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas-.-chem.elte.hu]
Hi Jian,

You can also try ChemAxon's Marvin:
http://www.chemaxon.com/marvin/index.html
It has GUI (Tools/Conformation/Conformers), command line tool (cxcalc)
and Java API.

You can get free licenses for academia but you can also simply download
and test it in the GUI (one conformer search is allowed with no license
for each startup).

Best wishes,

Ödön


On Fri, 2007-05-18 at 23:18 +0800, Jian computationalboy|*|gmail.com
wrote:
> Hello, everyone:
> I am trying to find the global stable conformation of a
> complex structure.
> Systematic search did not work due to too many rotable bonds.
> So I want to try Monte Carlo method.
> Can any one tell me how to apply this method and is there any free
> software to run? 
> I will be greatly appreciate your help!
>  
> Jian
-- 
Ödön Farkas
Associate professor
Deparment of Organic Chemistry and
Laboratory of Chemical Informatics,
Institute of Chemistry,
Eötvös Loránd University, Budapest
Address: 1/A Pázmány Péter sétány,
H-1117 Budapest, Hungary
Phone: +36-1-372-2570
Cell phone: +36-30-255-3111
Fax: +36-1-372-2620
URL: http://organ.elte.hu/farkas


From owner-chemistry@ccl.net Mon May 21 22:55:00 2007
From: "Yubo Fan yubofan]=[mail.chem.tamu.edu" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: 2D PBC in amber
Message-Id: <-34317-070521194200-3463-MJHR9TE2ze2CdY2EbeVBug-,-server.ccl.net>
X-Original-From: "Yubo Fan" <yubofan * mail.chem.tamu.edu>
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Sent to CCL by: "Yubo Fan" [yubofan++mail.chem.tamu.edu]

This is a multi-part message in MIME format.

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	charset="iso-8859-1"
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Hi, everyone,

We are thinking about 2-dimensional PBC water box including a protein. =
Is there anyone having some experience about setting 2-dimensional PBC =
in Amber? Thanks a lot.

Cheers,

Yubo
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Dr. Yubo Fan               Email: yubofan##mail.chem.tamu.edu
Department of Chemistry    Tel:   1-979-845-5237
Texas A&M University
College Station, TX 77843
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
charset=3Diso-8859-1">
<META content=3D"MSHTML 6.00.6000.16441" name=3DGENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV><FONT face=3DArial size=3D2>Hi, everyone,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>We are thinking about 2-dimensional =
PBC&nbsp;water=20
box including a protein. Is there anyone having some experience about=20
setting&nbsp;2-dimensional PBC in Amber? Thanks a lot.</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Cheers,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Yubo</FONT></DIV>
<DIV><FONT face=3DArial=20
size=3D2>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<BR>Dr. Yubo=20
Fan&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;=20
Email: <A=20
href=3D"mailto:yubofan##mail.chem.tamu.edu">yubofan##mail.chem.tamu.edu</A>=
<BR>Department=20
of Chemistry&nbsp;&nbsp;&nbsp; Tel:&nbsp;&nbsp; 1-979-845-5237<BR>Texas =
A&amp;M=20
University<BR>College Station, TX=20
77843<BR>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</FONT></DIV></BODY></HTML>

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From owner-chemistry@ccl.net Mon May 21 23:42:01 2007
From: "Kalyan chaitanya kalyanpulipaka###gmail.com" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: HADDOCK installation
Message-Id: <-34318-070521082735-28403-GOXA3ISrB5qHh56l2IqFAg]_[server.ccl.net>
X-Original-From: "Kalyan chaitanya" <kalyanpulipaka]^[gmail.com>
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Date: Mon, 21 May 2007 17:50:04 +0530
MIME-Version: 1.0


Sent to CCL by: "Kalyan chaitanya" [kalyanpulipaka-$-gmail.com]

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Dear all,

Is there any one who have worked with HADDOCK for protein-protein docking,
iam facing a challenge with installation of the same software....

Thanks in advance,

P.Kalyan.

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<div>Dear all, </div>
<div>&nbsp;</div>
<div>Is there any one who have worked with HADDOCK for protein-protein docking, iam facing a challenge with installation of the same software....</div>
<div>&nbsp;</div>
<div>Thanks in advance,</div>
<div>&nbsp;</div>
<div>P.Kalyan.</div>

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