From owner-chemistry@ccl.net Sun Apr  4 06:23:00 2010
From: "Kshatresh Dutta Dubey kshatresh-$-gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: free energy calculations
Message-Id: <-41589-100404045223-14857-38Pe7fmOgiRS0g/8Q3xFcw=server.ccl.net>
X-Original-From: Kshatresh Dutta Dubey <kshatresh,gmail.com>
Content-Type: multipart/alternative; boundary=0016363b7f9c12f016048364859d
Date: Sun, 4 Apr 2010 13:24:19 +0530
MIME-Version: 1.0


Sent to CCL by: Kshatresh Dutta Dubey [kshatresh(-)gmail.com]
--0016363b7f9c12f016048364859d
Content-Type: text/plain; charset=ISO-8859-1

Dear all,
Can we claculate the free energy for the output of QM/MM calculations
performed by Qsite (Schrodinger Inc.).

Every help is heartly appreciated.
Regards
Kshatresh

--0016363b7f9c12f016048364859d
Content-Type: text/html; charset=ISO-8859-1

<div>Dear all,<br></div><div></div><div>Can we claculate the free energy for the output of QM/MM calculations performed by Qsite (Schrodinger Inc.).<br><br></div><div>Every help is heartly appreciated.</div><div></div><div>
Regards</div><div>Kshatresh</div>

--0016363b7f9c12f016048364859d--


From owner-chemistry@ccl.net Sun Apr  4 20:19:01 2010
From: "jaleel uc jaleel.uc^^^gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: free energy calculations
Message-Id: <-41590-100404082902-2807-u3mJlqaW0h+vwaGqKTlRPA=server.ccl.net>
X-Original-From: jaleel uc <jaleel.uc*o*gmail.com>
Content-Type: multipart/alternative; boundary=001485e3dee65b80ce048367762f
Date: Sun, 4 Apr 2010 16:54:57 +0530
MIME-Version: 1.0


Sent to CCL by: jaleel uc [jaleel.uc%x%gmail.com]
--001485e3dee65b80ce048367762f
Content-Type: text/plain; charset=ISO-8859-1

but we can do in hyperchem



On Sun, Apr 4, 2010 at 1:24 PM, Kshatresh Dutta Dubey kshatresh-$-gmail.com
<owner-chemistry=ccl.net> wrote:

> Dear all,
>  Can we claculate the free energy for the output of QM/MM calculations
> performed by Qsite (Schrodinger Inc.).
>
> Every help is heartly appreciated.
>  Regards
> Kshatresh
>



-- 
Dr U.C.A.Jaleel.
lecturer in cheminformatics
Malabar christian college
calicut

--001485e3dee65b80ce048367762f
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div>but we can do in hyperchem </div>
<div><br><br>=A0</div>
<div class=3D"gmail_quote">On Sun, Apr 4, 2010 at 1:24 PM, Kshatresh Dutta =
Dubey kshatresh-$-<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"l=
tr">&lt;<a href=3D"mailto:owner-chemistry=ccl.net">owner-chemistry=ccl.net<=
/a>&gt;</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"PADDING-LEFT: 1ex; MARGIN: 0px 0=
px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>Dear all,<br></div>
<div></div>
<div>Can we claculate the free energy for the output of QM/MM calculations =
performed by Qsite (Schrodinger Inc.).<br><br></div>
<div>Every help is heartly appreciated.</div>
<div></div>
<div>Regards</div>
<div>Kshatresh</div></blockquote></div><br><br clear=3D"all"><br>-- <br>Dr =
U.C.A.Jaleel.<br>lecturer in cheminformatics <br>Malabar christian college =
<br>calicut<br>

--001485e3dee65b80ce048367762f--


From owner-chemistry@ccl.net Sun Apr  4 20:54:01 2010
From: "Pavel DUB pavel.dub(-)lcc-toulouse.fr" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Convert out-file to chk-file
Message-Id: <-41591-100404134421-16232-gvYzmRPICXn7A6GVaHdnhA|server.ccl.net>
X-Original-From: "Pavel  DUB" <pavel.dub===lcc-toulouse.fr>
Date: Sun, 4 Apr 2010 13:44:20 -0400


Sent to CCL by: "Pavel  DUB" [pavel.dub**lcc-toulouse.fr]
Hello!
I need to calculate thermoparameters at 423K and for this I need to use freqchk option via the original chk-file. Unfortunetely, I have only the out-files. Is it possible to generate chk-files somehow?
Thank you
Pavel DUB, PhD, CNRS, France


From owner-chemistry@ccl.net Sun Apr  4 21:29:00 2010
From: "Emran Heshmati heshmaty^^^yahoo.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL:G: solvent effects
Message-Id: <-41592-100404070900-6288-ju4MYHdnXHJY6q6UkB2TYQ-.-server.ccl.net>
X-Original-From: Emran Heshmati <heshmaty]_[yahoo.com>
Content-Type: multipart/alternative; boundary="0-1158386320-1270375988=:64238"
Date: Sun, 4 Apr 2010 03:13:08 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Emran Heshmati [heshmaty||yahoo.com]
--0-1158386320-1270375988=:64238
Content-Type: text/plain; charset=utf-8
Content-Transfer-Encoding: quoted-printable

Hi all
I want to optimize dipeptide structure in water solvent using DFT method (G=
03 software). Which model (Onsager, PCM. IPCM, SCI-PCM and =E2=80=A6) is mo=
re suitable for investigation the effect of solvent?=20
=C2=A0=C2=A0
Best Regards
Emran Heshmati
P=C2=A0Save a tree... please don't print this e-mail unless you really need=
 to=0A=0A=0A      Get your new Email address!=0AGrab the Email name you&#39=
;ve always wanted before someone else does!=0Ahttp://mail.promotions.yahoo.=
com/newdomains/aa/
--0-1158386320-1270375988=:64238
Content-Type: text/html; charset=utf-8
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><DIV>Hi all</DIV>
<P style=3D"MARGIN-BOTTOM: 12pt"><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMIL=
Y: Arial">I want to optimize dipeptide structure in water solvent using DFT=
 method (G03 software). Which model (Onsager, PCM. IPCM, SCI-PCM and =E2=80=
=A6) is more </SPAN><SPAN style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Tahoma">su=
itable for investigation the effect of solvent? </SPAN><SPAN style=3D"FONT-=
SIZE: 10pt; FONT-FAMILY: Arial"><?xml:namespace prefix =3D o ns =3D "urn:sc=
hemas-microsoft-com:office:office" /><o:p></o:p></SPAN></DIV>
<DIV>&nbsp;&nbsp;</DIV>
<DIV><EM><FONT color=3D#00bf60><FONT color=3D#00bf60>Best Regards<BR>Emran =
Heshmati</FONT><BR></FONT></EM><SPAN style=3D"FONT-SIZE: 18pt; COLOR: green=
; FONT-FAMILY: Webdings">P&nbsp;</SPAN><SPAN lang=3DEN-GB style=3D"FONT-SIZ=
E: 8pt; COLOR: green"><EM>Save a tree... please don't print this e-mail unl=
ess you really need to</EM></SPAN></DIV></td></tr></table><br>=0A      <hr =
size=3D1> <a href=3D"http://sg.rd.yahoo.com/aa/mail/domainchoice/mail/signa=
ture/*http://mail.promotions.yahoo.com/newdomains/aa/"> Get your new Email =
address! </a> <br>=0AGrab the Email name you&#39;ve always wanted before so=
meone else does!
--0-1158386320-1270375988=:64238--


From owner-chemistry@ccl.net Sun Apr  4 22:03:00 2010
From: "Senthil Natesan sen.natesan],[yahoo.com" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL: free energy calculations
Message-Id: <-41593-100404193720-5053-p6139HDVlE6ofJwEiacyrg%x%server.ccl.net>
X-Original-From: Senthil Natesan <sen.natesan::yahoo.com>
Content-Type: multipart/alternative; boundary="0-1769354100-1270420926=:3884"
Date: Sun, 4 Apr 2010 15:42:06 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Senthil Natesan [sen.natesan||yahoo.com]
--0-1769354100-1270420926=:3884
Content-Type: text/plain; charset=utf-8
Content-Transfer-Encoding: quoted-printable

Hi Shatresh,=0A=0AOur lab has published a work (J. Med. Chem., 2005, 48 (17=
), pp 5437=E2=80=93544), in which=0Abinding free energies for MMPs are repo=
rted using Qsite. Please let me know if you have any further questions on t=
he paper.=0A=0ASenthil Natesan=0A=0A=0A=0A=0A______________________________=
__=0AFrom: Kshatresh Dutta Dubey kshatresh-$-gmail.com <owner-chemistry.%x%.ccl=
.net>=0ATo: "Natesan, Senthil " <sen.natesan.%x%.yahoo.com>=0ASent: Sun=
, April 4, 2010 3:54:19 AM=0ASubject: CCL: free energy calculations=0A=0A=
=0ADear all,=0A=0ACan we claculate the free energy for the output of QM/MM =
calculations performed by Qsite (Schrodinger Inc.).=0A=0A=0AEvery help is h=
eartly appreciated.=0ARegards=0AKshatresh=0A=0A=0A      
--0-1769354100-1270420926=:3884
Content-Type: text/html; charset=utf-8
Content-Transfer-Encoding: quoted-printable

<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman,new york,times,serif;fon=
t-size:14pt"><div>Hi Shatresh,<br><br>Our lab has published a work (<span c=
lass=3D"notInJournal"><cite>J. Med. Chem.</cite>, </span><strong>2005</stro=
ng>, <em>48</em> (17), pp 5437=E2=80=93544), in which<br>binding free energ=
ies for MMPs are reported using Qsite. Please let me know if you have any f=
urther questions on the paper.<br><br>Senthil Natesan<br></div><div style=
=3D"font-family: times new roman,new york,times,serif; font-size: 14pt;"><b=
r><div style=3D"font-family: times new roman,new york,times,serif; font-siz=
e: 12pt;"><font face=3D"Tahoma" size=3D"2"><hr size=3D"1"><b><span style=3D=
"font-weight: bold;">From:</span></b> Kshatresh Dutta Dubey kshatresh-$-gma=
il.com &lt;owner-chemistry.%x%.ccl.net&gt;<br><b><span style=3D"font-weight: bo=
ld;">To:</span></b> "Natesan, Senthil " &lt;sen.natesan.%x%.yahoo.com&g=
t;<br><b><span
 style=3D"font-weight: bold;">Sent:</span></b> Sun, April 4, 2010 3:54:19 A=
M<br><b><span style=3D"font-weight: bold;">Subject:</span></b> CCL: free en=
ergy calculations<br></font><br>=0A<div>Dear all,<br></div><div></div><div>=
Can we claculate the free energy for the output of QM/MM calculations perfo=
rmed by Qsite (Schrodinger Inc.).<br><br></div><div>Every help is heartly a=
ppreciated.</div><div></div><div>=0ARegards</div><div>Kshatresh</div>=0A</d=
iv></div>=0A</div><br>=0A=0A=0A=0A      </body></html>
--0-1769354100-1270420926=:3884--