From owner-chemistry@ccl.net Sat Jun 18 08:48:01 2011 From: "Close, David M. CLOSED*mail.etsu.edu" To: CCL Subject: CCL:G: One electron reduction study using gaussian 09 Message-Id: <-44925-110618084246-18824-YAdytCI983/r/Rr7y42Rzw : server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 18 Jun 2011 12:41:16 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED**mail.etsu.edu] Ermias: You need to create an open shell. So both the charge and multiplicity must be changed. Charge = -1 and multiplicity is 2. Regard, Dave Close ________________________________________ > From: owner-chemistry+closed==etsu.edu*ccl.net [owner-chemistry+closed==etsu.edu*ccl.net] on behalf of Ermias Legges ermiaslegg:-:gmail.com [owner-chemistry*ccl.net] Sent: Friday, June 17, 2011 4:53 PM To: Close, David M. Subject: CCL:G: One electron reduction study using gaussian 09 Sent to CCL by: "Ermias Legges" [ermiaslegg : gmail.com] Dear All; I am new to Gaussian package. So please do forgive me if my questions are a bit trivial. I want to study and propose the one electron reduction mechanism for my additives for lithium ion battery. However i am having difficulty in figuring out how to prepare the input file for such geometric optimization. i have tried to run the jobs by simply changing the charge from 0 to -1; but no luck.is there anything i missed? Also, could anyone tell me where I could find examples about how to perform a one electron reduction path way study using Gaussian (with supplementary info about the input file and output files)?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 Sat Jun 18 09:42:01 2011 From: "Rino Ragno spider.rino _ gmail.com" To: CCL Subject: CCL: The 3-D QSAR is Alive! Message-Id: <-44926-110617195210-7986-VdoY8YwdTb33WDR8wzguHw%%server.ccl.net> X-Original-From: Rino Ragno Content-Type: multipart/mixed; boundary="------------050807020702010108090004" Date: Sat, 18 Jun 2011 01:51:56 +0200 MIME-Version: 1.0 Sent to CCL by: Rino Ragno [spider.rino|*|gmail.com] This is a multi-part message in MIME format. --------------050807020702010108090004 Content-Type: multipart/alternative; boundary="------------040803030300060206070503" --------------040803030300060206070503 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Dear all CCLers, as I promised in the recent Europen Workshop in Drug Design (VIII EWDD), held in Siena, at italian 12.00 PM hours the 3-D QSAR have be opened be on-line (http://www.3d-qsar.com). This very first 3-D QSAR server version has to be considered an alpha one. In the present one you won't be allowed to log in or register. We have loaded 30 datasets taken from literature and generated more than 230 ligand-based models. The models can be viewed online. Very soon many more other models (either SB or LB based) will be available, as soon as they will be validated. In the next few weeks we will open the registration and the password based login will be given and the user will be able to draw the desired molecule and to ask the server the activity prediction for the selected target dataset. At RCMD we are also looking for further available datasets, if anyone is willing to have its published 3-D QSAR model(s) interactively available on www.3d-qsar.com, just send the aligned dataset and the biological activities. Best regards Rino Ragno -- ** *Prof. Rino Ragno* Dip. di Chimica e Tecnologie del Farmaco Facoltà di Farmacia e Medicina Sapienza Università di Roma P.le Aldo Moro, 5 - 00185 - Roma/Italia PO BOX 36 ROMA 62 Phone: Office/Lab +39-06-49913937/152 Fax: Office/Dept +39-06-49913627/133 rino.ragno- -uniroma1.it - http://www.rcmd.it ** /In ottemperanza al D.L. n. 196 del 30/06/2003 in materia di protezione dei dati personali, il presente messaggio e le informazioni in esso contenute sono da considerarsi esclusivamente indirizzate alla persona o all'ente indicato come destinatario e pertanto riservate e confidenziali. E' vietato l'uso, la riproduzione o la divulgazione di questo messaggio. Vogliate cortesemente avvertire il mittente e cancellare il presente messaggio qualora lo aveste ricevuto per errore. //Grazie./ /According to Italian law D.L. 196/2003 of June 30th 2003 concerning privacy, this message and the information contained are intended only for the person or entity to which it is addressed and therefore reserved and confidential. The use, the reproduction or the distribution of this message is strictly prohibited. If you have receives this message in error, please delete it and notify us by e-mail. Thank you./ -- ** *Prof. Rino Ragno* Dip. di Chimica e Tecnologie del Farmaco Facoltà di Farmacia e Medicina Sapienza Università di Roma P.le Aldo Moro, 5 - 00185 - Roma/Italia PO BOX 36 ROMA 62 Phone: Office/Lab +39-06-49913937/152 Fax: Office/Dept +39-06-49913627/133 rino.ragno- -uniroma1.it - http://www.rcmd.it ** /In ottemperanza al D.L. n. 196 del 30/06/2003 in materia di protezione dei dati personali, il presente messaggio e le informazioni in esso contenute sono da considerarsi esclusivamente indirizzate alla persona o all?ente indicato come destinatario e pertanto riservate e confidenziali. E' vietato l'uso, la riproduzione o la divulgazione di questo messaggio. Vogliate cortesemente avvertire il mittente e cancellare il presente messaggio qualora lo aveste ricevuto per errore. //Grazie./ /According to Italian law D.L. 196/2003 of June 30th 2003 concerning privacy, this message and the information contained are intended only for the person or entity to which it is addressed and therefore reserved and confidential. The use, the reproduction or the distribution of this message is strictly prohibited. If you have receives this message in error, please delete it and notify us by e-mail. Thank you./ --------------040803030300060206070503 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear all CCLers,

as I promised in the recent Europen Workshop in Drug Design (VIII EWDD), held in Siena, at italian 12.00 PM hours the 3-D QSAR have be opened be on-line (http://www.3d-qsar.com).
This very first 3-D QSAR server version has to be considered an alpha one. In the present one you won't be allowed to log in or register.
We have loaded 30 datasets taken from literature and generated more than 230 ligand-based models.
The models can be viewed online.
Very soon many more other models (either SB or LB based) will be available, as soon as they will be validated.
In the next few weeks we will open the registration and the password based login will be given and the user will be able to draw the desired molecule and to ask the server the activity prediction for the selected target dataset.

At RCMD we are also looking for further available datasets, if anyone is willing to have its published 3-D QSAR model(s) interactively available on www.3d-qsar.com, just send the aligned dataset and the biological activities.
Best regards

Rino Ragno

--
Firma

 

Prof. Rino Ragno

Dip. di Chimica e Tecnologie del Farmaco

Facoltà di Farmacia e Medicina

Sapienza Università di Roma

P.le Aldo Moro, 5 - 00185 - Roma/Italia

PO BOX 36 ROMA 62

Phone: Office/Lab +39-06-49913937/152

Fax: Office/Dept +39-06-49913627/133

rino.ragno- -uniroma1.it - http://www.rcmd.it

 

In ottemperanza al D.L. n. 196 del 30/06/2003 in materia di protezione dei dati personali, il presente messaggio e le informazioni in esso contenute sono da considerarsi esclusivamente indirizzate alla persona o all’ente indicato come destinatario e pertanto riservate e confidenziali. E' vietato l'uso, la riproduzione o la divulgazione di questo messaggio. Vogliate cortesemente avvertire il mittente e cancellare il presente messaggio qualora lo aveste ricevuto per errore. Grazie.

According to Italian law D.L. 196/2003 of June 30th 2003 concerning privacy, this message and the information contained are intended only for the person or entity to which it is addressed and therefore reserved and confidential. The use, the reproduction or the distribution of this message is strictly prohibited. If you have receives this message in error, please delete it and notify us by e-mail. Thank you.


--
Firma

 

Prof. Rino Ragno

Dip. di Chimica e Tecnologie del Farmaco

Facoltà di Farmacia e Medicina

Sapienza Università di Roma

P.le Aldo Moro, 5 - 00185 - Roma/Italia

PO BOX 36 ROMA 62

Phone: Office/Lab +39-06-49913937/152

Fax: Office/Dept +39-06-49913627/133

rino.ragno- -uniroma1.it - http://www.rcmd.it

 

In ottemperanza al D.L. n. 196 del 30/06/2003 in materia di protezione dei dati personali, il presente messaggio e le informazioni in esso contenute sono da considerarsi esclusivamente indirizzate alla persona o all’ente indicato come destinatario e pertanto riservate e confidenziali. E' vietato l'uso, la riproduzione o la divulgazione di questo messaggio. Vogliate cortesemente avvertire il mittente e cancellare il presente messaggio qualora lo aveste ricevuto per errore. Grazie.

According to Italian law D.L. 196/2003 of June 30th 2003 concerning privacy, this message and the information contained are intended only for the person or entity to which it is addressed and therefore reserved and confidential. The use, the reproduction or the distribution of this message is strictly prohibited. If you have receives this message in error, please delete it and notify us by e-mail. Thank you.

--------------040803030300060206070503-- --------------050807020702010108090004 Content-Type: text/x-vcard; charset=utf-8; name="rino_ragno.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="rino_ragno.vcf" begin:vcard fn:Rino Ragno n:Ragno;Rino org:Dept. Medicinal Chemistry and Technology University of Rome - SAPIENZA;Medicinal Chemistry adr:;;Piazzale aldo Moro, 5;Rome;RM;00185;Italy email;internet:rino.ragno- -uniroma1.it title:Prof tel;work:+39 (0) 6 4991 3937 tel;fax:+39 (0) 6 4991 3627 note;quoted-printable:In ottemperanza al D.L. n. 196 del 30/06/2003 in materia di protezionedei= dati personali, il presente messaggio e le informazioni in esso contenut= e sono da considerarsi esclusivamente indirizzate alla persona o all=E2=80= =99ente indicato come destinatario e pertanto riservate e confidenziali.= E=E2=80=99 vietato l=E2=80=99uso, la riproduzione o la divulgazionedi= questo messaggio. Vogliate cortesemente avvertire il mittente e cancella= re il presente messaggio qualora lo aveste ricevuto per errore. Grazie.=0D=0A= =0D=0A= =0D=0A= =0D=0A= According to Italian law D.L. 196/2003 of June 30th 2003 concerning priva= cy, this message and the information contained are intended only for thep= erson or entity to which it is addressed and therefore reserved and confi= dential. The use, the reproduction or the distribution of this messageis= strictly prohibited. If you have receives this message in error, please= delete it and notify us by e-mail. Thank you.=0D=0A= =0D=0A= Please consider the environment before printing this e-mail. x-mozilla-html:TRUE url:http://www.rcmd.it version:2.1 end:vcard --------------050807020702010108090004--