From owner-chemistry@ccl.net Mon Aug 17 00:05:00 2009 From: "Kalju Kahn kalju-$-chem.ucsb.edu" To: CCL Subject: CCL: Metropolis/Monte-Carlo tutorial Message-Id: <-40012-090817000202-30087-nvsGz15FNA/ho9APjf5sUw-x-server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sun, 16 Aug 2009 21:01:47 -0700 MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju.]*[.chem.ucsb.edu] Hi Kass, A very introductory material with some code snippets is at: http://www.chem.ucsb.edu/~kalju/chem126/public/MonteCarlo_1.html Hope this helps, Kalju > Hi all, > > Is there any good sites where I could find tutorials, algorithms for > Metropolis/Monte Carlo techniques in chemistry. > > Thanks all, > > Cheers > > Kass > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Kalju Kahn Department of Chemistry and Biochemistry UC Santa Barbara, CA 93106 From owner-chemistry@ccl.net Mon Aug 17 05:52:01 2009 From: "Alex Allardyce aa=-=chemaxon.com" To: CCL Subject: CCL: heavy atoms Message-Id: <-40013-090817044400-17282-j4/kCW3ZZPy7I9aAJqu87w(-)server.ccl.net> X-Original-From: Alex Allardyce Content-Type: multipart/alternative; boundary="------------010302010004090102080107" Date: Mon, 17 Aug 2009 10:43:42 +0200 MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aa]|[chemaxon.com] This is a multi-part message in MIME format. --------------010302010004090102080107 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi, Just to correct nilesh. Instant JChem is free for everyone, academic package subscribers can also use it on remote databases (not the native db bundled in IJC) as well as using the structure based predictions functions to populate cells. Another suggestion would be JChem for Excel which we just launched, it's not free (except for academic subscribers) and it's not as powerful as IJC but may be more familiar. Cheers Alex JChem for Excel info: http://www.chemaxon.com/product/jc4xl.html Instant JChem info: http://www.chemaxon.com/product/ijc.html Academic Package info and signup: http://www.chemaxon.com/acpack_conditions.html Nilesh Tawari tawari.nilesh,,gmail.com wrote: > hi, > You can use any database manegment tool like ISIS, Chem office finder > or Instant Jchem (free for academic) to store ur database and then do > substructure query in that. > -nilesh > > On Thu, Aug 13, 2009 at 11:30 PM, amit dong dongamit123~!~gmail.com >

> wrote: > > Hi, > > I need to search for analogs of a compound in a database. Is there > any tool that I can use for this purpose. > > Thanks > AD > > > > > > -- > Mr. Nilesh R. Tawari > PhD (Tech) Medicinal Chemistry > ICT, Matunga (E), Mumbai-19 -- *Alex Allardyce* Marketing Dir. *ChemAxon* *Ltd*. Maramaros koz 3/A, Budapest, 1037, Hungary Tel: +361 453 0435 skype: alex_allardyce --------------010302010004090102080107 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi,

Just to correct nilesh. Instant JChem is free for everyone, academic package subscribers can also use it on remote databases (not the native db bundled in IJC) as well as using the structure based predictions functions to populate cells.

Another suggestion would be JChem for Excel which we just launched, it's not free (except for academic subscribers) and it's not as powerful as IJC but may be more familiar.

Cheers
Alex

JChem for Excel info: http://www.chemaxon.com/product/jc4xl.html
Instant JChem info: http://www.chemaxon.com/product/ijc.html
Academic Package info and signup: http://www.chemaxon.com/acpack_conditions.html

Nilesh Tawari tawari.nilesh,,gmail.com wrote:

hi,

You can use any database manegment tool like ISIS, Chem office finder or Instant Jchem (free for academic) to store ur database and then do substructure query in that.

-nilesh

On Thu, Aug 13, 2009 at 11:30 PM, amit dong dongamit123~!~gmail.com <owner-chemistry . ccl.net> wrote:

Hi,

I need to search for analogs of a compound in a database. Is there any tool that I can use for this purpose.

Thanks
AD

--
Mr. Nilesh R. Tawari
PhD (Tech) Medicinal Chemistry
ICT, Matunga (E), Mumbai-19

Alex Allardyce

Marketing Dir.
ChemAxon Ltd.
Maramaros koz 3/A, Budapest, 1037, Hungary
Tel: +361 453 0435
skype: alex_allardyce

--------------010302010004090102080107-- From owner-chemistry@ccl.net Mon Aug 17 08:33:01 2009 From: "Morad El-Hendawy m80elhendawy]![yahoo.com" To: CCL Subject: CCL:G: help needed Message-Id: <-40014-090817082950-31107-TKJUA1UeCFFtb7agft0p7g : server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/mixed; boundary="0-337774124-1250512175=:6391" Date: Mon, 17 Aug 2009 05:29:35 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy[-]yahoo.com] --0-337774124-1250512175=:6391 Content-Type: multipart/alternative; boundary="0-408130837-1250512175=:6391" --0-408130837-1250512175=:6391 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi, In the enclosed file, you may find the perfect answer. Regards, ***************************************************************************= *********************** Morad M. El-Hendawy ***************************************************************************= *********************** =A0If you want a happy life, do four things: =A0 1- Contemplate and be thankful, 2- The past is gone forever, 3- Today all that you have, 4- Leave the future alone untill it come.=A0 ***************************************************************************= **************************************** =A0 --- On Mon, 8/17/09, TAMER sabry El-Shazly t_sabry2005-*-hotmail.com wrote: > From: TAMER sabry El-Shazly t_sabry2005-*-hotmail.com Subject: CCL:G: help needed To: "El-Hendawy, Morad Metwally " Date: Monday, August 17, 2009, 4:22 AM Sent to CCL by: "TAMER sabry El-Shazly" [t_sabry2005__hotmail.com] Dear sir kindly to help by providing how can i obtain the polarizability value in es= u from the outpot of gaussian o3 in order to check the NLO(non linear optic= s) response=20 your fast reply will be appreciated thanks so much tamer -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A__________________________________________________=0ADo You Yahoo!?= =0ATired of spam? Yahoo! Mail has the best spam protection around =0Ahttp:= //mail.yahoo.com --0-408130837-1250512175=:6391 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
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Do You Yahoo!?Tired of spam? Yahoo! Mail has the best spam protection around
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MDAwMDAgNjU1MzUgZiAKMDAwMDAwMDk5OCAwMDAwMCBuIAowMDAwMDczMDIw IDAwMDAwIG4gCjAwMDAwMDA5MzIgMDAwMDAgbiAKMDAwMDAwMTA0NiAwMDAw MCBuIAowMDAwMDAwNDk4IDAwMDAwIG4gCjAwMDAwMzQ2MTMgMDAwMDAgbiAK MDAwMDAzNDQ2NSAwMDAwMCBuIAowMDAwMDAxNjQ4IDAwMDAwIG4gCjAwMDAw MDAwMTUgMDAwMDAgbiAKMDAwMDAwMDIzOSAwMDAwMCBuIAowMDAwMDAxNzMw IDAwMDAwIG4gCjAwMDAwMzQ0MDMgMDAwMDAgbiAKMDAwMDAzNDQzMyAwMDAw MCBuIAowMDAwMDAwNzIzIDAwMDAwIG4gCjAwMDAwMDAyNTkgMDAwMDAgbiAK MDAwMDAwMDQ3OCAwMDAwMCBuIAowMDAwMDM0NzYwIDAwMDAwIG4gCjAwMDAw NzI5ODggMDAwMDAgbiAKdHJhaWxlcgo8PCAvU2l6ZSAxOSAvUm9vdCAxIDAg UiAvSW5mbyAyIDAgUgo+PgpzdGFydHhyZWYKNzMyNDUKJSVFT0YK --0-337774124-1250512175=:6391-- From owner-chemistry@ccl.net Mon Aug 17 10:02:01 2009 From: "Marcel Swart marcel.swart]=[icrea.es" To: CCL Subject: CCL:G: help needed Message-Id: <-40015-090817095002-28732-VgvqL1QJO2061lfbZOk+Sg.@.server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-16--524248341 Date: Mon, 17 Aug 2009 14:49:34 +0200 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Marcel Swart [marcel.swart^_^icrea.es] --Apple-Mail-16--524248341 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Look e.g. at the following pages: http://openmopac.net/Manual/polarizability.html (and the reference Chem. Rev. 1994, 94, 195-242, nr. 49, p. 239 =20 mentioned on it) http://folk.uio.no/michalj/node72.html for the conversion between e.s.u. and atomic units. Also, have a look at: http://www.gaussian.com/g_tech/g_ur/k_constants.htm On Aug 17, 2009, at 2:29 PM, Morad El-Hendawy m80elhendawy]!=20 [yahoo.com wrote: > --- On Mon, 8/17/09, TAMER sabry El-Shazly t_sabry2005-*-=20 > hotmail.com wrote: > > From: TAMER sabry El-Shazly t_sabry2005-*-hotmail.com chemistry^^^ccl.net> > Subject: CCL:G: help needed > To: "El-Hendawy, Morad Metwally " > Date: Monday, August 17, 2009, 4:22 AM > > > Sent to CCL by: "TAMER sabry El-Shazly" [t_sabry2005__hotmail.com] > Dear sir > kindly to help by providing how can i obtain the polarizability =20 > value in esu from the outpot of gaussian o3 in order to check the =20 > NLO(non linear optics) response > your fast reply will be appreciated > thanks so much > tamer =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. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart===icrea.es marcel.swart===udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =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 --Apple-Mail-16--524248341 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1

Look e.g. at the following pages:

http://openmopac.= net/Manual/polarizability.html

(and the = reference Chem. Rev. 1994, 94, 195-242, nr. 49, p. 239 mentioned on = it)

http://folk.uio.no/michalj= /node72.html

for the conversion between = e.s.u. and atomic units.

Also, have a look = at:

http://www.ga= ussian.com/g_tech/g_ur/k_constants.htm

<= div>On Aug 17, 2009, at 2:29 PM, Morad El-Hendawy = m80elhendawy]![yahoo.com wrote:

Hi,

In the enclosed file, you may find the perfect answer.

Regards,

**************************= ************************************************************************

Morad M. El-Hendawy

*******************************************************= *******************************************

If you want a happy life, do four things:

1- Contemplate and = be thankful,
2- The past is gone= forever,
3- Today all that you have,
4- Leave the future alone until= l it come.

****************************************************************= ***************************************************

From: TAMER sabry El-Shazly t_sabry2005-*-hotmail= .com <owner-chemistry ~ ccl.net>
Subject: CCL:G: help needed
To: = "El-Hendawy, Morad Metwally " <m80elhendawy ~ yahoo.com>
Dat= e: Monday, August 17, 2009, 4:22 AM

Sent to CCL by: "TAMER sabry El-Shazly" [t_sabry= 2005__hotmail.com]
Dear sir
kindly to help by providing how can i obt= ain the polarizability value in esu from the outpot of gaussian o3 in order= to check the NLO(non linear optics) response
your fast reply will be a= ppreciated
thanks so much
tamer

-=3D This is automatic= ally added to each message by the mailing script =3D-
To recover the ema= il address of the author of the message, please change
the strange chara= cters on the top line to the ~ sign. You can also
look up the X-Original= -From: line in the mail header.

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RTFI: http://www.ccl.net/chemistry= /aboutccl/instructions/

--- On Mon, 8/17/09, = TAMER sabry El-Shazly t_sabry2005-*-hotmail.com = <owner-chemistry^^^ccl.net> wrote:

From: TAMER sabry El-Shazly = t_sabry2005-*-hotmail.com <owner-chemistry^^^ccl.net>
Subject: = CCL:G: help needed
To: "El-Hendawy, Morad Metwally " = <m80elhendawy^^^yahoo.com>
Date: Monday, August 17, 2009, 4:22 = AM

Sent to CCL by: "TAMER sabry = El-Shazly" [t_sabry2005__hotmail.com]
Dear sir
kindly to help by = providing how can i obtain the polarizability value in esu from the = outpot of gaussian o3 in order to check the NLO(non linear optics) = response
your fast reply will be appreciated
thanks so = much
tamer

dr. Marcel = Swart

ICREA = researcher at

Institut de Qu=EDmica = Computacional

Universitat de = Girona

Parc Cient=EDfic i = Tecnol=F2gic

Edifici Jaume Casademont (despatx = A-27)

17003 Girona

Catalunya = (Spain)

tel

marcel.swart===icrea.es

marcel.swart===udg.edu

http://www= .icrea.cat/Web/ScientificForm.aspx?key=3D372

http://iqc.udg.edu/~marcel<= /span>

= --Apple-Mail-16--524248341-- From owner-chemistry@ccl.net Mon Aug 17 22:41:01 2009 From: "Mannan K malie_03]-[yahoo.co.in" To: CCL Subject: CCL: Is there any tutorial video on Fragment based drug discovery Message-Id: <-40016-090817223938-7708-23DHtfsdS4rk8aDhoEzzpg{=}server.ccl.net> X-Original-From: "Mannan K" Date: Mon, 17 Aug 2009 22:39:34 -0400 Sent to CCL by: "Mannan K" [malie_03-,-yahoo.co.in] Hi CCLers, I would like to give a brief demo on FBDD. Is there any tutorial video on Fragment based drug discovery. Can any one help me to find a movie/video? Thanks in advance From owner-chemistry@ccl.net Mon Aug 17 23:34:00 2009 From: "Jan Labanowski janl++speakeasy.net" To: CCL Subject: CCL: ZINDO manual additions Message-Id: <-40017-090817233025-16431-sX6VHTxy7t0ZLLIfO2qvyg]*[server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 17 Aug 2009 23:30:08 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl(a)speakeasy.net] I want to thank Serge Gorelsky and Toomas Tamm for the ZINDO user manual and additional documentation. These are available in the CCL document section u= nder: http://www.ccl.net/cca/documents/ZINDO_manual/ namely: [TXT] ZINDO_memory.txt 17-Aug-2009 21:10 2.9K [TXT] ZINDO_programmers_manual.txt 17-Aug-2009 21:10 16K [TXT] ZINDO_qmmm_manual.txt 17-Aug-2009 21:10 25K [TXT] ZINDO_units.txt 17-Aug-2009 21:10 3.8K [TXT] ZINDO_user_manual_1996.txt 17-Aug-2009 21:10 134K [TXT] ZINDO_user_manual_1997.txt 17-Aug-2009 21:09 147K Jan -- jkl#%#ccl.net