From owner-chemistry@ccl.net Mon Feb 20 02:00:01 2012 From: "lyzhao lyzhao_-_zjnu.cn" To: CCL Subject: CCL:G: =?gb2312?B?u9i4tDogQ0NMOkc6IENvbXB1dGF0aW9uYWwgQ2hlbWlzdHJ5?= Message-Id: <-46337-120220014943-27369-LG2uZ+oloYuemD+nOkdUNg{=}server.ccl.net> X-Original-From: lyzhao Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="gb2312" Date: Mon, 20 Feb 2012 14:49:31 +0800 Mime-Version: 1.0 Sent to CCL by: lyzhao [lyzhao/./zjnu.cn] Try to use gabedit software: http://sourceforge.net/projects/gabedit/ 2012-02-20 14:48:38 Sender: Kalaivanan Nagarajan kalaichemis!=!gmail.com Date: 2012Äê2ÔÂ20ÈÕ(ÐÇÆÚÒ») ÏÂÎç12:11 To: Lan, Youzhao Subject: CCL:G: Computational Chemistry Sent to CCL by: "Kalaivanan Nagarajan" [kalaichemis:+:gmail.com] Dear all, I am trying to simulate the ECD Spectrum for simple bichromophoric system using Gaussian 09 software. I have done the calculation using TD-DFT. I dont know how to get the ECD spectrum from the output. Can anyone of you help me to come out of this problem? Thanks in advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Feb 20 04:46:00 2012 From: "Torsten Bruhn torsten.bruhn*mail.uni-oldenburg.de" To: CCL Subject: CCL:G: ECD-SPectrum from TDDFT calculations Message-Id: <-46338-120220044533-6119-z0CO5NnXUexk7qNFbnJZAg-,-server.ccl.net> X-Original-From: "Torsten Bruhn" Date: Mon, 20 Feb 2012 04:45:32 -0500 Sent to CCL by: "Torsten Bruhn" [torsten.bruhn*|*mail.uni-oldenburg.de] Try SpecDis: http://www-organik.chemie.uni-wuerzburg.de/lehrstuehlearbeitskreise/bringmann/specdis/ best regards, Torsten Sent to CCL by: "Kalaivanan Nagarajan" [kalaichemis:+:gmail.com] Dear all, I am trying to simulate the ECD Spectrum for simple bichromophoric system using Gaussian 09 software. I have done the calculation using TD-DFT. I dont know how to get the ECD spectrum from the output. Can anyone of you help me to come out of this problem? Thanks in advance From owner-chemistry@ccl.net Mon Feb 20 06:09:00 2012 From: "=?utf-8?B?Sm9zw6kgUmFtw7NuIE1vcmE=?= morajr2+/-yahoo.com" To: CCL Subject: CCL:G: =?utf-8?B?UmU6IENDTDpHOiDlm57lpI06IENDTDpHOiBDb21wdXRhdGlvbmFsIENoZW1p?= =?utf-8?B?c3RyeQ==?= Message-Id: <-46339-120220060653-26642-nDdxlT4yoLO+/uSz8p7RKg() server.ccl.net> X-Original-From: =?utf-8?B?Sm9zw6kgUmFtw7NuIE1vcmE=?= Content-Type: multipart/alternative; boundary="122454116-2125358836-1329736002=:41399" Date: Mon, 20 Feb 2012 03:06:42 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: =?utf-8?B?Sm9zw6kgUmFtw7NuIE1vcmE=?= [morajr2|yahoo.com] --122454116-2125358836-1329736002=:41399 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi:=0A=0ATry to use GaussView 5.0=0A=0A=0A________________________________= =0A De: lyzhao lyzhao_-_zjnu.cn =0APara: "Mora, Jo= se R. " =0AEnviado: Lunes, febrero 20, 2012 4:4= 9 A.M.=0AAsunto: CCL:G: =E5=9B=9E=E5=A4=8D: CCL:G: Computational Chemistry= =0A =0A=0ASent to CCL by: lyzhao [lyzhao/./zjnu.cn]=0ATry to use gabedit so= ftware: http://sourceforge.net/projects/gabedit/=0A=0A=0A=0A=0A2012-02-20= =C2=A0 14:48:38=0A=0ASender: Kalaivanan Nagarajan kalaichemis!=3D!gmail.com= =0ADate: 2012=E5=B9=B42=E6=9C=8820=E6=97=A5(=E6=98=9F=E6=9C=9F=E4=B8=80) = =E4=B8=8B=E5=8D=8812:11=0ATo: Lan, Youzhao =0ASubject: CCL:G: Computational= Chemistry=0A=0ASent to CCL by: "Kalaivanan=C2=A0 Nagarajan" [kalaichemis:+= :gmail.com]=0ADear all,=0AI am trying to simulate the ECD Spectrum for simp= le bichromophoric system using =0AGaussian 09 software. I have done the cal= culation using TD-DFT. I dont know how =0Ato get the ECD spectrum from the = output. Can anyone of you help me to come out =0Aof this problem? Thanks in= advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/= chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt=0A=0A=0A-=3D This = is automatically added to each message by the mailing script =3D-=0ATo reco= ver the email address of the author of the message, please change=0Athe str= ange characters on the top line to the = sign. You can also=0Alook up the X= -Original-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMIS= TRY=ccl.net or use:=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST=ccl.net or= use=0A=C2=A0 =C2=A0 =C2=A0= =0A=0A=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/che= mistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.= ccl.net=0A=0A=0AConferences: http://server.ccl= .net/chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.= ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL = with 5.7.1 error, check:=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers= .txt=0A=0A--122454116-2125358836-1329736002=:41399 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hi:=

Try to use GaussView 5.0

De: lyzhao lyzhao_-_zjnu.cn <owner-chemistry=ccl.net> Para: "Mora, Jose R. -i= d#3nc-" <morajr2=yahoo.com>
Asunto: CCL:G: =E5=9B=9E=E5=A4=8D: CCL:G= : Computational Chemistry


Sent to CCL by: lyzhao= [lyzhao/./zjnu.cn]
Try to use gabedit software: http://sourceforge.net/projects/gabedit/

<= br>

2012-02-20  14:48:38

Sender: Kalaivanan Nagarajan ka= laichemis!=3D!gmail.com
Date: 2012=E5=B9=B42=E6=9C=8820=E6=97=A5(=E6=98= =9F=E6=9C=9F=E4=B8=80) =E4=B8=8B=E5=8D=8812:11
To: Lan, Youzhao
Subj= ect: CCL:G: Computational Chemistry

Sent to CCL by: "Kalaivanan = ; Nagarajan" [kalaichemis:+:gmail.com]
Dear all,
I am trying to simul= ate the ECD Spectrum for simple bichromophoric system using
Gaussian 09= software. I have done the calculation using TD-DFT. I dont know how
to= get the ECD spectrum from the output. Can anyone of you help me to come ou= t
of this problem? Thanks in advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://ww= w.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
<= br>
-=3D This is automatically added to each message by the mailing scri= pt =3D-
To recover the email address of the author of the message, pleas= e change
the strange characters on the top line to the = sign. You can a= lso
E-mail = to subscribers: CHEMISTRY=ccl.net or use:
      htt= p://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administr= ators: CHEMISTRY-REQUEST=ccl.net or use
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Before posting, check wait time at: http://www.ccl.net

Job= : http://www.ccl.net/= jobs
Conferences: http://server.ccl.net/chemistry/ann= ouncements/conferences/

Search Messages: http://www.ccl.ne= t/chemistry/searchccl/index.shtml

If your mail bounces from CCL = with 5.7.1 error, check:
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=
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--122454116-2125358836-1329736002=:41399-- From owner-chemistry@ccl.net Mon Feb 20 08:18:01 2012 From: "Dr. Torsten Bruhn torsten.bruhn-$-uni-oldenburg.de" To: CCL Subject: CCL:G: AW: CCL:G: Computational Chemistry Message-Id: <-46340-120220044037-23875-+o5OBk77QXrEBhaqmbbjVg-$-server.ccl.net> X-Original-From: "Dr. Torsten Bruhn" Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 20 Feb 2012 09:40:26 +0000 MIME-Version: 1.0 Sent to CCL by: "Dr. Torsten Bruhn" [torsten.bruhn:-:uni-oldenburg.de] Try SpecDis: http://www-organik.chemie.uni-wuerzburg.de/lehrstuehlearbeitskreise/bringmann/specdis/ best regards, Torsten ________________________________________ Von: owner-chemistry+torsten.bruhn==mail.uni-oldenburg.de(0)ccl.net [owner-chemistry+torsten.bruhn==mail.uni-oldenburg.de(0)ccl.net]" im Auftrag von "Kalaivanan Nagarajan kalaichemis!=!gmail.com [owner-chemistry(0)ccl.net] Gesendet: Montag, 20. Februar 2012 05:11 Bis: Dr. Torsten Bruhn Betreff: CCL:G: Computational Chemistry Sent to CCL by: "Kalaivanan Nagarajan" [kalaichemis:+:gmail.com] Dear all, I am trying to simulate the ECD Spectrum for simple bichromophoric system using Gaussian 09 software. I have done the calculation using TD-DFT. I dont know how to get the ECD spectrum from the output. Can anyone of you help me to come out of this problem? Thanks in advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Feb 20 08:53:00 2012 From: "Torsten Bruhn torsten.bruhn:-:uni-oldenburg.de" To: CCL Subject: CCL: Computational Chemistry Message-Id: <-46341-120220044308-3222-uP6aqdJraeWRpjFrLF0hqg ~ server.ccl.net> X-Original-From: "Torsten Bruhn" Date: Mon, 20 Feb 2012 04:43:05 -0500 Sent to CCL by: "Torsten Bruhn" [torsten.bruhn]*[uni-oldenburg.de] Try SpecDis: http://www-organik.chemie.uni-wuerzburg.de/lehrstuehlearbeitskreise/bringmann/specdis/ best regards, Torsten From owner-chemistry@ccl.net Mon Feb 20 09:28:00 2012 From: "Kalaivanan kalaichemis!=!gmail.com" To: CCL Subject: CCL:G: =?UTF-8?B?UmU6IENDTDpHOiBSZTogQ0NMOkc6IOWbnuWkjTogQ0NMOkc6IENvbXB1dGF0aW9uYWwgQw==?= =?UTF-8?B?aGVtaXN0cnk=?= Message-Id: <-46342-120220090327-7846-SOUF4UOYovywegismmIGXQ]_[server.ccl.net> X-Original-From: Kalaivanan Content-Type: multipart/alternative; boundary=20cf301afcd15f30ea04b965c163 Date: Mon, 20 Feb 2012 19:33:13 +0530 MIME-Version: 1.0 Sent to CCL by: Kalaivanan [kalaichemis,+,gmail.com] --20cf301afcd15f30ea04b965c163 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi, Thanks for your fast reply. I am using GaussView 5.0 only. Can you please elaborate how to get the ECD spectrum. 2012/2/20 Jos=C3=A9 Ram=C3=B3n Mora morajr2+/-yahoo.com > Hi: > > Try to use GaussView 5.0 > > > ________________________________ > De: lyzhao lyzhao_-_zjnu.cn > Para: "Mora, Jose R. " > Enviado: Lunes, febrero 20, 2012 4:49 A.M. > Asunto: CCL:G: =E5=9B=9E=E5=A4=8D: CCL:G: Computational Chemistry > > > Sent to CCL by: lyzhao [lyzhao/./zjnu.cn] > Try to use gabedit software: http://sourceforge.net/projects/gabedit/ > > > > > 2012-02-20 14:48:38 > > Sender: Kalaivanan Nagarajan kalaichemis!=3D!gmail.com > Date: 2012=E5=B9=B42=E6=9C=8820=E6=97=A5(=E6=98=9F=E6=9C=9F=E4=B8=80) =E4= =B8=8B=E5=8D=8812:11 > To: Lan, Youzhao > Subject: CCL:G: Computational Chemistry > > Sent to CCL by: "Kalaivanan Nagarajan" [kalaichemis:+:gmail.com] > Dear all, > I am trying to simulate the ECD Spectrum for simple bichromophoric system > using > Gaussian 09 software. I have done the calculation using TD-DFT. I dont > know how > to get the ECD spectrum from the output. Can anyone of you help me to com= e > out > of this problem? Thanks in advance.http://www.ccl.net/chemist= ry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt > > > -=3D This is automatically added to each message by the mailing script = =3D-> the strange characters on the top line to the _._ sign. You can also> > E-mail to subscribers: CHEMISTRY_._ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use> > --122454116-2125358836-1329736002:41399 > Content-Type: text/html; charsetutf-8 > Content-Transfer-Encoding: quoted-printable > >
font-family:times new roman, new york, times, > serif;font-size:12pt">
Hi:

Try > to use GaussView 5.0

times new roman, new york, times, serif; font-size: 12pt;">
style=3D"font-family: times new roman, new york, times, serif; font-size: > 12pt;">
> De: lyzhao lyzhao_-_zjnu= .cn<owner-chemistry_._ > ccl.net>
Para: > "Mora, Jose R. " <morajr2_._yahoo.com>
style=3D"font-weight: bold;">Enviado: Lunes, febrero 20, 2012 = 4:49 > A.M.
Asunto: CCL:G: = =E5=9B=9E=E5=A4=8D: > CCL:G: Computational Chemistry


Sent to CCL by: > lyzhao [lyzhao/./zjnu.cn]
Try > to use gabedit software: http://sourceforge.net/projects/gabedit/" target=3D"_blank"> > http://sourceforge.net/projects/gabedit/




2012-02-2= 0  > 14:48:38

Sender: Kalaivanan Nagarajan kalaichemis!=3D!gmail.comDate: > 2012=E5=B9=B42=E6=9C=8820=E6=97=A5(=E6=98=9F=E6=9C=9F=E4=B8=80) =E4=B8=8B= =E5=8D=8812:11
To: Lan, Youzhao
Subject: CCL:G: > Computational Chemistry

Sent to CCL by: "Kalaivanan  Nagaraja= n" > [kalaichemis:+:gmail.com]
Dear all,
I am trying to simulate the ECD > Spectrum for simple bichromophoric system using
Gaussian 09 software.= I > have done the calculation using TD-DFT. I dont know how
to get the EC= D > spectrum from the output. Can anyone of you help me to come out
of th= is > problem? Thanks in advance. " > target=3D"_blank"http://www.ccl.net/chemist= ry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


-=3D > This is automatically added to each message by the mailing script =3D-To > recover the email address of the author of the message, please > change
the strange characters on the top line to the _._ sign. You can > also
E-mail to subscribers: CHEMISTRY_._ccl.net" href=3D"mailto:CHEMISTRY_._ccl.net">CHEMISTRY_._ccl.= net > or use:
     

E-mail to > administrators: href=3D"mailto:CHEMISTRY-REQUEST_._ccl.net">CHEMISTRY-REQUEST_._ccl.net > or use
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Before > posting, check wait time at: > http://www.ccl.net

Job: target=3D"_blank">http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/" > target=3D"_blank">http://server.ccl.net/chemistry/announcements/conferenc= es/

Search > Messages: target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml<= br>
If > your mail bounces from CCL with 5.7.1 error, check:
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RTFI: href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" > target=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/=




>
--=20 Thanks and Regards, Kalaivanan.N, Ph. D Scholar, IISER, Thiruvanandapuram. Contact No : (+91) 9746126684 "The main lesson that I have learned over time is that a good scientist is a humble and listening scientist and not one that is sure 100 percent in what he reads in the textbooks.=E2=80=9D - Dr. Shechtman --20cf301afcd15f30ea04b965c163 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi,

Thanks for your fast reply.=C2=A0
I am usi= ng GaussView 5.0 only. Can you please elaborate how to get the ECD spectrum= .



2012/2/20 Jos= =C3=A9 Ram=C3=B3n Mora morajr2+/-yahoo.com= <owner-che= mistry*o*ccl.net>
Hi:

Try to use GaussView 5.0


________________________________
=C2=A0De: lyzhao lyzh= ao_-_zjnu.cn <owner-chemistry_._ccl.net>
Para: "Mora, Jose R. " <morajr2_._yahoo.com>
Enviado: Lunes, febrero 20, 2012 4:49 A.M.
Asunto: CCL:G: =E5=9B=9E=E5=A4=8D: CCL:G: Computational Chemistry


Sent to CCL by: lyzhao [lyzhao/./zjnu.cn]
Try to use gabedit software: http://sourceforge.net/projects/gabedit/




2012-02-20=C2=A0 14:48:38

Sender: Kalaivanan Nagarajan kalaichemis!=3D!gmail.com
Date: 2012=E5=B9=B42=E6=9C=8820=E6=97=A5(=E6=98=9F=E6=9C=9F=E4=B8=80) =E4= =B8=8B=E5=8D=8812:11
To: Lan, Youzhao
Subject: CCL:G: Computational Chemistry

Sent to CCL by: "Kalaivanan=C2=A0 Nagarajan" [kalaichemis:+:gmail.com]
Dear all,
I am trying to simulate the ECD Spectrum for simple bichromophoric system u= sing
Gaussian 09 software. I have done the calculation using TD-DFT. I dont know= how
to get the ECD spectrum from the output. Can anyone of you help me to come = out
of this problem? Thanks in advance.http://www.ccl.net/cgi-bin/ccl/send_c= cl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/sp= ammers.txt


-=3D This is automatically added to each message by the mailing script =3D-= the strange characters on the top line to the _._ sign. You can also
E-mail to subscribers: CHEMISTRY_._ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use
=C2=A0 =C2=A0 =C2=A0


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Before posting, check wait time at: http://www.ccl.net


Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

--122454116-2125358836-1329736002:41399
Content-Type: text/html; charsetutf-8
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:= #fff; font-family:times new roman, new york, times, serif;font-size:12pt&qu= ot;><div><span>Hi:</span></div><div><br= ><span></span></div><div><span>Try to use = GaussView 5.0</span></div><div><br></div> =C2= =A0<div style=3D"font-family: times new roman, new york, times, ser= if; font-size: 12pt;"> <div style=3D"font-family: times new= roman, new york, times, serif; font-size: 12pt;"> <div dir=3D&q= uot;ltr"> <font face=3D"Arial" size=3D"2">= ; <hr size=3D"1"> =C2=A0<b><span style=3D"fon= t-weight:bold;">De:</span></b> lyzhao lyzhao_-_zjnu.cn &lt;owner-che= mistry_._ccl.net&gt;&l= t;br> <b><span style=3D"font-weight: bold;">Para:&= lt;/span></b> "Mora, Jose R. " &lt;morajr2_.= _yahoo.com&gt; <b= r> <b><span style=3D"font-weight: bold;">Enviado:&= lt;/span></b> Lunes, febrero 20, 2012 4:49 A.M.<br> <b>= ;<span style=3D"font-weight: bold;">Asunto:</span><= ;/b> CCL:G: =E5=9B=9E=E5=A4=8D: CCL:G: Computational Chemistry<br>= </font> </div> <br><br>Sent to CCL by: lyzhao [lyz= hao/./zjnu.cn]<br>Tr= y
=C2=A0to use gabedit software: <a href=3D"http://sourceforge.net/projec= ts/gabedit/" target=3D"_blank">http://sourceforge.net/pro= jects/gabedit/</a><br><br><br><br><br&= gt;2012-02-20&nbsp; 14:48:38<br><br>Sender: Kalaivanan Naga= rajan kalaichemis!=3D!gmail.= com<br>Date: 2012=E5=B9=B42=E6=9C=8820=E6=97=A5(=E6=98=9F=E6=9C= =9F=E4=B8=80) =E4=B8=8B=E5=8D=8812:11<br>To: Lan, Youzhao <br>S= ubject: CCL:G: Computational Chemistry<br><br>Sent to CCL by: &= quot;Kalaivanan&nbsp; Nagarajan" [kalaichemis:+:gmail.com]<br>Dear all,<br>I a= m trying to simulate the ECD Spectrum for simple bichromophoric system usin= g <br>Gaussian 09 software. I have done the calculation using TD-DFT.= I dont know how <br>to get the ECD spectrum from the output. Can any= one of you help me to come out <br>of this problem? Thanks in advance= .<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:= //www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt&= quot;
=C2=A0target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send= _ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/= spammers.txt</a><br><br><br>-=3D This is automa= tically added to each message by the mailing script =3D-<br>To recove= r the email address of the author of the message, please change<br>th= e strange characters on the top line to the _._ sign. You can also<br<= ;br><br>E-mail to subscribers: <a ymailto=3D"mailto:CHEMISTRY_._ccl.net" href=3D"= ;mailto:CHEMISTRY_._ccl.net"= ;>CHEMISTRY_._ccl.net&l= t;/a> or use:<br>&nbsp; &nbsp; &nbsp; <a href=3D&qu= ot;http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D&q= uot;_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message&= lt;/a><br><br>E-mail to administrators: <a ymailto=3D&quo= t;mailto:CHEMISTRY-REQUEST_.= _ccl.net" href=3D"mailto:CHEMISTRY-REQUEST_._ccl.net">CHEMISTRY-REQUEST_._ccl.net</a> or use<b= r>&nbsp; &nbsp; &nbsp; <a href=3D"http://www.ccl.= net/cgi-bin/ccl/send_ccl_message"
=C2=A0target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send= _ccl_message</a><br><br<br>&nbsp; &nbsp; &= amp;nbsp; <a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target=3D"_blank">http://www.ccl.net/chemistry/sub_un= sub.shtml</a><br><br>Before posting, check wait time = at: <a href=3D"htt= p://www.ccl.net" target=3D"_blank">http://www.ccl.net</a><br>&l= t;br>Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank"&g= t;http://www.ccl.net/= jobs</a> <br>Conferences: <a href=3D"= http://server.ccl.net/chemistry/announcements/conferences/" target= =3D"_blank">http://server.ccl.net/chemistry/anno= uncements/conferences/</a><br><br>Search Messages: &l= t;a href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" target=3D"_blank">http://www.ccl.net/chemistry/= searchccl/index.shtml</a><br><br>If your mail bounces= from CCL with 5.7.1 error, check:<br>&nbsp; &nbsp; &nbsp= ; <a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank&quo= t;>http://= www.ccl.net/spammers.txt</a><br><br>RTFI: <a
=C2=A0href=3D"http://www.ccl.net/chemistry/aboutccl/instruction= s/" target=3D"_blank">http://www.ccl.net/chemi= stry/aboutccl/instructions/</a><br><br><br><= br><br> </div> </div> =C2=A0</div></body>&= lt;/html>



--
Thanks and Regards,
<= br>Kalaivanan.N,
Ph. D Scholar,
IISER,=C2=A0
Thiruvanandap= uram.=C2=A0

Contact No : (+91) 9746126684


"The main lesson that I have lea= rned over time is that a good scientist=20 is a humble and listening scientist and not one that is sure 100 percent in what he reads in the textbooks.=E2=80=9D =C2=A0 =C2=A0 -<= span style=3D"font-family:comic sans ms,sans-serif"> Dr. Shechtman

--20cf301afcd15f30ea04b965c163-- From owner-chemistry@ccl.net Mon Feb 20 10:16:01 2012 From: "Eldar Mamin Yeldar443\a/mail.ru" To: CCL Subject: CCL: excluding frequencies from nornal mode analysis Message-Id: <-46343-120220100626-4783-Y9hWNwgDdo39wiKgbKz+LQ(a)server.ccl.net> X-Original-From: "Eldar Mamin" Date: Mon, 20 Feb 2012 10:06:24 -0500 Sent to CCL by: "Eldar Mamin" [Yeldar443 : mail.ru] Dear CCL-society Can you help me how to exclude certain frequencies from nornal mode analysis in GAMESS US job. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! - said the progrmm, but nothing more to DO this. I see one imaginagy frequency of rotation of whole system, but it excluded both 2 imaginary(it is approximatly saddle point) and so following six frequencies too, by one of them is a vibration, so i got erroneous entropy, enthalpy etc. Hope you help, Eldar Mamin. From owner-chemistry@ccl.net Mon Feb 20 11:51:00 2012 From: "=?ISO-8859-1?Q?Juan_Arag=F3?= juan.arago{}uv.es" To: CCL Subject: CCL: CCSD(T) calculations Message-Id: <-46344-120220113839-3473-3cymANgvCou53RuWIYTapQ:server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Juan_Arag=F3?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 20 Feb 2012 17:38:31 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago.!^!.uv.es] Dear CCLers, I have to perform some single energy CCSD(T) calculations for a molecular complex of 43 atoms. I'm wondering which code would be the most efficient. Best regards, Juan -- ------------------------------------------------------------- Juan Aragó March Universitat de València Instituto de Ciencia Molecular Catedrático José Beltrán nº2 E-46980 Paterna (Valencia) España Despacho 0.1.6 e-mail: juan.aragó Phone: +34 963544428 fax: +34 963543274 ------------------------------------------------------------- From owner-chemistry@ccl.net Mon Feb 20 12:25:00 2012 From: "Giuseppina Gini gini.:.elet.polimi.it" To: CCL Subject: CCL: Open Source Toxicity Prediction and QSAR Software Message-Id: <-46345-120220110026-2982-LtriY4+D5vnyEXHa/FnwCg**server.ccl.net> X-Original-From: "Giuseppina Gini" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8;format="flowed" Date: Mon, 20 Feb 2012 16:59:54 +0100 MIME-Version: 1.0 Sent to CCL by: "Giuseppina Gini" [gini{=}elet.polimi.it] Dear Arindam you can find a set of QSAR models (persistance, BCF, mutagenicity, skin sensitization, etc) free to use on the VEGA platform http://www.vega-qsar.eu You can download the application to run on your computer, or use the web interface and send the molecules you want to study. What you get is the property value with a full analysis of the applicability domain. The site is under continous extension, so all the comments are welcome. Sincerely, Giuseppina Gini On Sat, 18 Feb 2012 12:56:16 -0500 "Arindam Ganguly arindamganguly(~)gmail.com" wrote: > HI Egon, > Thank you very much for the response to my query. > > Sincerely, > Arindam > > On Sat, Feb 18, 2012 at 2:53 AM, Egon Willighagen >egon.willighagen%x% > gmail.com wrote: > >> >> Sent to CCL by: Egon Willighagen >>[egon.willighagen###gmail.com] >> On Mon, Feb 6, 2012 at 5:38 PM, David Gallagher >> gallagher.da^^^gmail.com >>wrote: >> > One option to consider is the OpenTox project at >>http://opentox.org/which >> > was funded by the EU from 2008-2011. An example of a >>prototype toxicity >> > predictor built with OpenTox is available at >> > http://apps.ideaconsult.net:8080/ToxPredict , and a >>prototype tool to >> > automatically build predictive models from your own >>training data is >> posted >> > at http://www.toxcreate.org/create . >> >> We have recently integrated OpenTox predictions into >>Bioclipse. Here's >> the matching BMC Research Notes paper: >> >> http://www.biomedcentral.com/1756-0500/4/487 >> >> Binaries can be downloaded from: >>http://bioclipse.net/opentox >> >> I hope you like it, >> >> Egon >> >> -- >> Dr E.L. Willighagen >> Postdoctoral Researcher >> Department of Bioinformatics - BiGCaT >> Maastricht University (http://www.bigcat.unimaas.nl/) >> Homepage: http://egonw.github.com/ >> LinkedIn: http://se.linkedin.com/in/egonw >> Blog: http://chem-bla-ics.blogspot.com/ >> PubList: http://www.citeulike.org/user/egonw/tag/papers> >> >> > > > -- > > Arindam Ganguly, Ph.D. > Scientist, USP > Applied Compendial Research-Spectrometry Laboratory > http://www.linkedin.com/in/arindamganguly From owner-chemistry@ccl.net Mon Feb 20 13:00:00 2012 From: "Shirley Peng speng+/-chemcomp.com" To: CCL Subject: CCL: CCG UGM & Conference - June 26-29, 2012 - Speakers/Titles/Workshops Message-Id: <-46346-120220111344-869-U56pJdQr49jtuKLkAxerzQ : server.ccl.net> X-Original-From: "Shirley Peng" Date: Mon, 20 Feb 2012 11:13:43 -0500 Sent to CCL by: "Shirley Peng" [speng,,chemcomp.com] CCG UGM & Conference will be taking place this summer in Montreal - June 26-29, 2012. An exceptional group of speakers will be participating. We hope you can make it to the meeting! There will be workshops on June 26-27. A poster session and the official Opening Cocktail for the conference will take place on June 27 (evening). Talks will be scheduled on June 28-29 with a gala dinner/cocktail on June 28. The meeting will close on Friday June 29 at 4:00 pm with a wine & cheese reception. Early registration ends March 30, 2012. Register online at http://www.chemcomp.com/ugm-2012.htm >>> PRELIMINARY DETAILS June 26-29, 2012 | Montreal, Canada | Le Saint-Sulpice Hotel ======================================================= WORKSHOPS Tuesday & Wednesday - June 26-27 ======================================================= - Pharmacophore in Drug Discovery Overview | Query generation | Searching | Use in docking and SBDD - Binding Pocket Analysis Solvent analysis | Hot spot identification | Non-standard interactions - Protein Modeling Structure preparation | Loop grafting | Conformational searching - Structure-Based Drug Design Ligand optimization in the pocket - Scientific Vector Language Overview & Programming concepts - One-on-One Sessions Q&A discussions with application scientists ====================================================================== SCIENTIFIC PRESENTATIONS Thursday & Friday - June 28-29 ====================================================================== - Ali Zarrin, Immunology Discovery Group, Genentech An Evolutionary Conserved PILRa Domain Mediates Its Interaction with Diverse Sialylated Ligands ---------------------------------------------------------------------- - Diane Joseph-McCarthy, Associate Director, AstraZeneca Computational Target Evaluation and Lead Generation Strategies ---------------------------------------------------------------------- - Igor Mochalkin, Senior Principal Research Investigator, EMD Serono Synergistic Use of Computational Chemistry, Structural Biology and Biophysics to Design Covalent Inhibitors of Kinases ---------------------------------------------------------------------- - James Fraser, QB3 Fellow, Department of Cellular and Molecular Pharmacology, UCSF Some Like it Hot: Conformational Ensembles from Room Temperature X-ray Crystallography ---------------------------------------------------------------------- - Jean-Francois Truchon, Research Scientist, Chemical Computing Group Talk Title to be Announced ---------------------------------------------------------------------- - Jeff Blaney, Director, Computational Chemistry & Cheminformatics, Genentech Talk Title to be Announced ---------------------------------------------------------------------- - Johannes Voigt, Associate Director, Merck A Panel of Biological Activities Meets a Panel of Statistical Methods and 1D2D3D Descriptors - in Silico Profiling of Compounds ---------------------------------------------------------------------- - Jose Duca, Head, Computer-Aided Drug Discovery, Novartis Talk Title to be Announced ---------------------------------------------------------------------- - Lakshmi Narasimhan, Associate Research Fellow, Cancer Computational Chemistry, Pfizer Conformational Analysis and Design of Cyclic Peptides Using LowModeMD ---------------------------------------------------------------------- - Marti Head, Director, Comp Chem US, GlaxoSmithKline Talk Title to be Announced ---------------------------------------------------------------------- - Paul Labute, President and CEO, Chemical Computing Group Talk Title to be Announced ---------------------------------------------------------------------- - Rama Kondru, Associate Director, Dept. Head of Computational Chemistry and Data Mining, Hoffmann-La Roche Medicinal Chemists as Modelers - Tips, Tricks and Way Forward ---------------------------------------------------------------------- - Richard Dixon, Senior Research Scientist, Vertex Leveraging Prior Knowledge for More Efficient Modeling ---------------------------------------------------------------------- - Ron Elber, Professor of Chemistry and Biotechnology, University of Texas Milestoning A New Paradigm for Kinetic and Free Energy Calculations ---------------------------------------------------------------------- - Sandeep Kumar, Principal Scientist, Pfizer Understanding Molecular Origins of Aggregation in Biotherapeutics ---------------------------------------------------------------------- - Scott Brown, Research Director, Computational Chemistry, Discovery and Early Clinical Research, Sunovion Talk Title to be Announced ---------------------------------------------------------------------- - Scott Rowland, Associate Scientific Fellow, Computational Chemistry, Millennium Chemical Clustering and Similarity in MOE ---------------------------------------------------------------------- - Vijay Pande, Professor, Department of Chemistry, Stanford University New Cloud Computing Based Methods for Rapid Sampling of Chemical and Conformational Space ---------------------------------------------------------------------- - Xiang Li, Principal Scientist, Boehringer Ingelheim Storing and Mining Corporate Structural Data with PSILO ====================================================================== MEETING details can be found online at: http://www.chemcomp.com/ugm-2012.htm REGISTER AT: http://www.chemcomp.com/ugm-2012-register.htm ====================================================================== > > COST: $ 300 if registered by March 30, 2012 - $ 400 thereafter. Registration fees give you access to all workshop sessions, presentations, meals and receptions. Registration fees are waived for all attendees presenting an accepted poster. > > POSTERS: Deadline is April 3, 2012. Please go to http://www.chemcomp.com/ugm-2012-register.htm to submit your poster details. > > ACCOMODATIONS: For information on accommodations, please go to: http://www.chemcomp.com/ugm-2012-hotel.htm For more information please contact: Shirley Peng Marketing Assistant Chemical Computing Group 1010 Sherbrooke St. W, Suite 910 Montreal, Quebec, Canada H3A 2R7 Tel: 514-393-1055146 | Fax: 514-874-9538 speng%a%chemcomp.com | www.chemcomp.com From owner-chemistry@ccl.net Mon Feb 20 13:35:01 2012 From: "Eliac Brown Eliacbrown%%yahoo.com" To: CCL Subject: CCL: Interaction energy in a complex Message-Id: <-46347-120220124410-9675-ulm9QKr0DAmt/onxWVyslQ%x%server.ccl.net> X-Original-From: "Eliac Brown" Date: Mon, 20 Feb 2012 12:44:08 -0500 Sent to CCL by: "Eliac Brown" [Eliacbrown|*|yahoo.com] Dear CCL users I was wondering if there is any code can be used to calculate the interaction between two atoms in two-body non-covalent interacted complex? Cheers From owner-chemistry@ccl.net Mon Feb 20 14:10:01 2012 From: "Bradley Welch bwelch5^^^slu.edu" To: CCL Subject: CCL: CCSD(T) calculations Message-Id: <-46348-120220134756-21637-uOoOD51suN1oDCLbTydlDw|,|server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=f46d044794dfe41b1404b969ba7a Date: Mon, 20 Feb 2012 12:47:45 -0600 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5^-^slu.edu] --f46d044794dfe41b1404b969ba7a Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable It really depends upon your resources, and what basis set you want to use. What software do you have available right now? Psi3 was developed for post hartree fock methods on large molecules. It's free. Bradley Welch 2012/2/20 Juan Arag=F3 juan.arago{}uv.es > > Sent to CCL by: =3D?ISO-8859-1?Q?Juan_Arag=3DF3?=3D [juan.arago.[#].uv.es] > Dear CCLers, > > I have to perform some single energy CCSD(T) calculations for a molecular > complex of 43 atoms. I'm wondering which code would be the most efficient= . > > Best regards, > > Juan > > -- > ------------------------------**------------------------------**- > Juan Arag=F3 March > > Universitat de Val=E8ncia > Instituto de Ciencia Molecular > Catedr=E1tico Jos=E9 Beltr=E1n n=BA2 > E-46980 Paterna (Valencia) > Espa=F1a > > Despacho 0.1.6 e-mail: juan.arag=F3 > Phone: +34 963544428 fax: +34 963543274 > ------------------------------**------------------------------**- > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --f46d044794dfe41b1404b969ba7a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable It really depends upon your resources, and what basis set you want to use. =


What software do you have available right now?


Psi3= was developed for post hartree fock methods on large molecules. It's f= ree.


Bradley Welch

2012/2/20 Juan Ara= g=F3 juan.arago{}uv.es <<= a href=3D"mailto:owner-chemistry[#]ccl.net">owner-chemistry[#]ccl.net>

Sent to CCL by: =3D?ISO-8859-1?Q?Juan_Arag=3DF3?=3D [juan.arago.[#].uv.es]
Dear CCLers,

I have to perform some single energy CCSD(T) calculations for a molecular c= omplex of 43 atoms. I'm wondering which code would be the most efficien= t.

Best regards,

Juan

--
-------------------------------------------------------------=
Juan Arag=F3 March

Universitat de Val=E8ncia
Instituto de Ciencia Molecular
Catedr=E1tico Jos=E9 Beltr=E1n n=BA2
E-46980 Paterna (Valencia)
Espa=F1a

Despacho 0.1.6 =A0 =A0 =A0 =A0 =A0 =A0 =A0 e-mail: juan.arag=F3
Phone: +34 963544428 =A0 =A0 =A0 =A0 fax: +34 963543274
-------------------------------------------------------------=



-=3D This is automatically added to each message by the mailing script =3D-=
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--f46d044794dfe41b1404b969ba7a-- From owner-chemistry@ccl.net Mon Feb 20 14:56:00 2012 From: "Van Dam, Hubertus J HubertusJJ.vanDam__pnnl.gov" To: CCL Subject: CCL: CCSD(T) calculations Message-Id: <-46349-120220145446-7130-ZwLwkEEX84pIn/wNYsdY1A^-^server.ccl.net> X-Original-From: "Van Dam, Hubertus J" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 20 Feb 2012 11:54:37 -0800 MIME-Version: 1.0 Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam^-^pnnl.gov] Dear Juan, NWChem has an extensive suite of Coupled Cluster methods. The most scalable implementation is the one based on the Tensor Contraction Engine (TCE) which implements Coupled Cluster methods in the spin-orbital formalism. The code is Open-Source and designed for parallel calculations, see http://www.nwchem-sw.org for details. See in particular http://www.nwchem-sw.org/index.php/Science#High_Accuracy_Is_Scalable_to_Large_Problem_Sizes for the scale of Coupled Cluster calculations that the code can currently perform. Best wishes, Huub -----Original Message----- > From: owner-chemistry+hubertus.vandam==pnnl.gov,+,ccl.net [mailto:owner-chemistry+hubertus.vandam==pnnl.gov,+,ccl.net] On Behalf Of Juan Aragó juan.arago{}uv.es Sent: Monday, February 20, 2012 8:39 AM To: Van Dam, Hubertus J Subject: CCL: CCSD(T) calculations Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago.,+,.uv.es] Dear CCLers, I have to perform some single energy CCSD(T) calculations for a molecular complex of 43 atoms. I'm wondering which code would be the most efficient. Best regards, Juan -- ------------------------------------------------------------- Juan Aragó March Universitat de València Instituto de Ciencia Molecular Catedrático José Beltrán nº2 E-46980 Paterna (Valencia) España Despacho 0.1.6 e-mail: juan.aragó Phone: +34 963544428 fax: +34 963543274 -------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Feb 20 15:31:00 2012 From: "Arindam Ganguly arindamganguly,+,gmail.com" To: CCL Subject: CCL: Open Source Toxicity Prediction and QSAR Software Message-Id: <-46350-120220142830-28766-HCHoT1vyTLCChW9axkWRXQ ~ server.ccl.net> X-Original-From: Arindam Ganguly Content-Type: multipart/alternative; boundary=20cf3011df23fc9fce04b96a4bfa Date: Mon, 20 Feb 2012 14:28:19 -0500 MIME-Version: 1.0 Sent to CCL by: Arindam Ganguly [arindamganguly]*[gmail.com] --20cf3011df23fc9fce04b96a4bfa Content-Type: text/plain; charset=ISO-8859-1 Dear Gini, Thank you very much for sharing the resource. Sincerely, Arindam On Mon, Feb 20, 2012 at 10:59 AM, Giuseppina Gini gini.:.elet.polimi.it < owner-chemistry|a|ccl.net> wrote: > > Sent to CCL by: "Giuseppina Gini" [gini{=}elet.polimi.it] > Dear Arindam > > > you can find a set of QSAR models (persistance, BCF, mutagenicity, skin > sensitization, etc) free to use on the VEGA platform > > http://www.vega-qsar.eu > > You can download the application to run on your computer, or use the web > interface and send the molecules you want to study. What you get is the > property value with a full analysis of the applicability domain. > The site is under continous extension, so all the comments are welcome. > > Sincerely, > > Giuseppina Gini > > > On Sat, 18 Feb 2012 12:56:16 -0500 > "Arindam Ganguly arindamganguly(~)gmail.com" > wrote: > >> HI Egon, >> Thank you very much for the response to my query. >> >> Sincerely, >> Arindam >> >> On Sat, Feb 18, 2012 at 2:53 AM, Egon Willighagen egon.willighagen%x% >> gmail.com wrote: >> >> >>> Sent to CCL by: Egon Willighagen [egon.willighagen###gmail.com] >>> On Mon, Feb 6, 2012 at 5:38 PM, David Gallagher >>> gallagher.da^^^gmail.com wrote: >>> > One option to consider is the OpenTox project at >>> http://opentox.org/which >>> > was funded by the EU from 2008-2011. An example of a prototype >>> toxicity >>> > predictor built with OpenTox is available at >>> > http://apps.ideaconsult.net:**8080/ToxPredict, and a prototype tool to >>> > automatically build predictive models from your own training data is >>> posted >>> > at http://www.toxcreate.org/**create . >>> >>> We have recently integrated OpenTox predictions into Bioclipse. Here's >>> the matching BMC Research Notes paper: >>> >>> http://www.biomedcentral.com/**1756-0500/4/487 >>> >>> Binaries can be downloaded from: http://bioclipse.net/opentox >>> >>> I hope you like it, >>> >>> Egon >>> >>> -- >>> Dr E.L. Willighagen >>> Postdoctoral Researcher >>> Department of Bioinformatics - BiGCaT >>> Maastricht University (http://www.bigcat.unimaas.nl/**) >>> Homepage: http://egonw.github.com/ >>> LinkedIn: http://se.linkedin.com/in/**egonw >>> Blog: http://chem-bla-ics.blogspot.**com/ >>> PubList: http://www.citeulike.org/user/**egonw/tag/papers >>> > >>> >>> >>> >> >> -- >> >> Arindam Ganguly, Ph.D. >> Scientist, USP >> Applied Compendial Research-Spectrometry Laboratory >> http://www.linkedin.com/in/**arindamganguly http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > -- Arindam Ganguly, Ph.D. Scientist, USP Applied Compendial Research-Spectrometry Laboratory http://www.linkedin.com/in/arindamganguly --20cf3011df23fc9fce04b96a4bfa Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Gini,
Thank you very much for sharing the resource.

=
Sincerely,
Arindam

On Mon, = Feb 20, 2012 at 10:59 AM, Giuseppina Gini gini.:.elet.polimi.it <owner-chemistry|a|ccl.net> wrote:

Sent to CCL by: "Giuseppina Gini" [gini{=3D}elet.polimi.it]
Dear Arindam


you can find a set of QSAR models (persistance, BCF, mutagenicity, skin sen= sitization, etc) =A0free to use on the VEGA platform

http://www.vega-qsar.= eu

You can download the application to run on your computer, or use the web in= terface =A0and send the molecules you want to study. What you get is the pr= operty value with a full analysis of the applicability domain.
The site is under continous extension, so all the comments are welcome.

Sincerely,

Giuseppina Gini


On Sat, 18 Feb 2012 12:56:16 -0500
=A0"Arindam Ganguly arindamganguly(~)gmail.com" <owner-chemistry^^^ccl.net> wrote:
HI Egon,
Thank you very much for the response to my query.

Sincerely,
Arindam

On Sat, Feb 18, 2012 at 2:53 AM, Egon Willighagen egon.willighagen%x%
gmail.com <owner-chem= istry+*+ccl.net> wrote:=


Sent to CCL by: Egon Willighagen [egon.willighagen###gmail.com]
On Mon, Feb 6, 2012 at 5:38 PM, David Gallagher
gallagher.da^^^gmail.com= <owner-ch= emistry__ccl.net> wrote:
> One option to consider is the OpenTox project at http://opentox.org/which
> was funded by the EU from 2008-2011. =A0An example of a prototype toxi= city
> predictor built with OpenTox is available at
> http://apps.ideaconsult.net:8080/ToxPredict , and a prototyp= e tool to
> automatically build predictive models from your own training data is posted
> at http:= //www.toxcreate.org/create .

We have recently integrated OpenTox predictions into Bioclipse. Here's<= br> the matching BMC Research Notes paper:

= http://www.biomedcentral.com/1756-0500/4/487

Binaries can be downloaded from: http://bioclipse.net/opentox

I hope you like it,

Egon

--
Dr E.L. Willighagen
Postdoctoral Researcher
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://ego= nw.github.com/
LinkedIn: htt= p://se.linkedin.com/in/egonw
Blog: http:= //chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers>



--

Arindam Ganguly, Ph.D.
Scientist, USP
Applied Compendial Research-Spectrometry Laboratory
htt= p://www.linkedin.com/in/arindamganguly



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--

Arindam G= anguly, Ph.D.
Scientist, USP
Applied Compendial Research-Spectrometry= Laboratory
http://www.linkedin.com/in/arindamganguly


--20cf3011df23fc9fce04b96a4bfa-- From owner-chemistry@ccl.net Mon Feb 20 16:06:01 2012 From: "Eldar Mamin Yeldar443/a\mail.ru" To: CCL Subject: CCL: CCSD(T) calculations Message-Id: <-46351-120220151044-25241-dy/YMzUo1WZFWld2orMTWA~~server.ccl.net> X-Original-From: "Eldar Mamin" Date: Mon, 20 Feb 2012 15:10:42 -0500 Sent to CCL by: "Eldar Mamin" [Yeldar443-*-mail.ru] I think it is CFOUR. www.cfour.de Best regards, Eldar Mamin. > "=?ISO-8859-1?Q?Juan_Arag=F3?= juan.arago{}uv.es" wrote: > > Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago.!^!.uv.es] > Dear CCLers, > > I have to perform some single energy CCSD(T) calculations for a > molecular complex of 43 atoms. I'm wondering which code would be the > most efficient. > > Best regards, > > Juan > > -- > ------------------------------------------------------------- > Juan Arag March > > Universitat de Valncia > Instituto de Ciencia Molecular > Catedrtico Jos Beltrn n2 > E-46980 Paterna (Valencia) > Espaa > > Despacho 0.1.6 e-mail: juan.arag > Phone: +34 963544428 fax: +34 963543274 > ------------------------------------------------------------- > > From owner-chemistry@ccl.net Mon Feb 20 16:40:00 2012 From: "sergio.manzetti^-^gmail.com" To: CCL Subject: CCL:G: Interaction energy in a complex Message-Id: <-46352-120220145711-9225-5evXSggXnibZB+3WyvNp+Q###server.ccl.net> X-Original-From: sergio.manzetti,,gmail.com Content-Type: multipart/alternative; boundary="========GMXBoundary134761329767796332356" Date: Mon, 20 Feb 2012 20:56:36 +0100 MIME-Version: 1.0 Sent to CCL by: sergio.manzetti(a)gmail.com --========GMXBoundary134761329767796332356 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Eliac, It depends on which software you plan to use. For Gaussian and GAMESS calculations, you do a "manual" estimation of binding energy by first estimating the energy of components A and B separately, then of the complex AB. At last you estimate the binding energy by subtracting the energy of (A + B) from AB. Sergio ----- Original Message ----- > From: Eliac Brown Eliacbrown%%yahoo.com Sent: 02/20/12 06:44 PM To: Manzetti, Sergio Subject: CCL: Interaction energy in a complex Sent to CCL by: "Eliac Brown" [Eliacbrown|*|yahoo.com] Dear CCL users I was wondering if there is any code can be used to calculate the interaction between two atoms in two-body non-covalent interacted complex? Cheershttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary134761329767796332356 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Eliac,=20 It depends on which software you plan to use. For Gaussian and GAMESS calcu= lations, you do a "manual" estimation of binding energy by first estimating= the energy of components A and B separately, then of the complex AB. = At last you estimate the binding energy by subtracting the energy of (A + = B) from AB.
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Eliac Brown Eliacbrown%%yahoo.com

=20

=20 Sent: = 02/20/12 06:44 PM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL: Interaction energy in a complex

=20
=20
=20
=20 
=20
Sent to CCL by: "Eliac  Brown" [Eliacbrown|*|yahoo.com]=20
Dear CCL users=20
I was wondering if there is any code can be used to calculate the interacti=
on=20
between two atoms in two-body non-covalent interacted complex?=20
Cheers=20



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