From chemistry-request@server.ccl.net Thu May 8 18:15:32 2003 Received: from Lilly.com ([40.33.1.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h48MFWt32213 for ; Thu, 8 May 2003 18:15:32 -0400 Received: from LILLY.COM ([40.25.2.46]) by INET.D48.LILLY.COM (PMDF V6.1-1 #30673) with ESMTP id <01KVNNGCBTMQ0053UR@INET.D48.LILLY.COM> for CHEMISTRY@ccl.net; Thu, 08 May 2003 17:15:32 -0500 (EST) Received: from mcntusmail25.d51.lilly.com (mcntusmail25.d51.lilly.com [40.1.134.25]) by CLAVIN.D51.LILLY.COM (PMDF V6.1-1 #30673) with ESMTP id <01KVNNGBX8CI000ZK9@CLAVIN.D51.LILLY.COM> for CHEMISTRY@ccl.net; Thu, 08 May 2003 17:15:32 -0500 (EST) Content-return: prohibited Date: Thu, 08 May 2003 17:15:41 -0500 From: WU_GUOSHENG@Lilly.com Subject: Any reference on P38/ligand docking To: CHEMISTRY@ccl.net Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.07a May 14, 2001 Content-type: multipart/alternative; boundary="=_alternative 007A49C605256D20_=" X-MIMETrack: Serialize by Router on USMAIL25/AM/LLY(Release 5.0.10 |March 22, 2002) at 05/08/2003 05:15:31 PM, Serialize complete at 05/08/2003 05:15:31 PM This is a multipart message in MIME format. --=_alternative 007A49C605256D20_= Content-Type: text/plain; charset="us-ascii" I wonder if anyone could please tell me some good references on P38/ligand docking. Thanks a lot. Guosheng Wu, Ph.D. Eli Lilly & Company --=_alternative 007A49C605256D20_= Content-Type: text/html; charset="us-ascii"
I wonder if anyone could please tell me some good references on P38/ligand docking.

Thanks a lot.

Guosheng Wu, Ph.D.
Eli Lilly & Company --=_alternative 007A49C605256D20_=-- From chemistry-request@server.ccl.net Thu May 8 16:27:33 2003 Received: from bureau6.utcc.utoronto.ca ([128.100.132.16]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h48KRXt30962 for ; Thu, 8 May 2003 16:27:33 -0400 Received: from mditdell.mdit.utoronto.ca ([128.100.251.12] HELO MditDell ident: IDENT-NOT-QUERIED [port 1072]) by bureau6.utcc.utoronto.ca with SMTP id <464356-28101>; Thu, 8 May 2003 16:26:50 -0400 From: "William Wei" To: "CCLers" Subject: Gaussian Convergence failure! Date: Thu, 8 May 2003 16:28:14 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2727.1300 Importance: Normal Dear CCLers, After several Convergence failure (I changed conformations), what others I can do for it? My system is about 20 heavy atoms, include one benzal group in the end, and one Fluorine one Sulfur. After B3LYP/3-21G optimized, it can not convergence at B3LYP/6-31+G(D) level. Could anybody give me suggestion. I will summarize the result. Thank you. Best ------------------------- William Wei Faculty of Pharmacy 19 Russell Street Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william@phm.utoronto.ca william.wei@utoronto.ca Http://phm.utoronto.ca/~william From chemistry-request@server.ccl.net Fri May 9 04:52:55 2003 Received: from lac.chem.nagoya-u.ac.jp ([133.6.84.199]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h498qst22254 for ; Fri, 9 May 2003 04:52:55 -0400 Received: from lac2.chem.nagoya-u.ac.jp (lac2.chem.nagoya-u.ac.jp [133.6.84.36]) by lac.chem.nagoya-u.ac.jp (Postfix) with ESMTP id 5C447D9DC5 for ; Fri, 9 May 2003 17:52:50 +0900 (JST) From: Hannes Loeffler Organization: Nagoya University To: CCL Subject: potential functions for metal ions? Date: Fri, 9 May 2003 17:52:59 +0900 User-Agent: KMail/1.5 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200305091752.59493.hloeffler@lac.chem.nagoya-u.ac.jp> Hi CCLers, I'm looking for potential functions for first row transition metals (mainly Fe2+/3+, Mn2+, etc.) of the simple L-J type for such force fields as CHARMM et al. These potentials should yield reasonable solution structure (coordination numbers, RDFs, etc.). As I use the functions in QM/MM calculations effective potentials are sufficient for me. TIA, Hannes. From chemistry-request@server.ccl.net Fri May 9 08:57:16 2003 Received: from mailer.gwdg.de ([134.76.10.26]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49CvGt26921 for ; Fri, 9 May 2003 08:57:16 -0400 Received: from vrlab03.mpibpc.gwdg.de ([134.76.211.99] helo=mpi-bpc.mpg.de) by mailer.gwdg.de with esmtp (Exim 4.14) id 19E7R6-0000aR-9a for chemistry@ccl.net; Fri, 09 May 2003 14:57:16 +0200 Message-ID: <3EBBA598.1020808@mpi-bpc.mpg.de> Date: Fri, 09 May 2003 14:56:56 +0200 From: Vlad Cojocaru User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en, ro MIME-Version: 1.0 To: CCL Subject: software for representing the charge distribution on proteins Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Virus-Scanned: (clean) X-Spam-Level: X-Spam-Report: No, -5.8 points, 6.0 required; -5.8/6.0 * -5.8 -- User-Agent header indicates a non-spam MUA (Mozilla) X-Scanner: exiscan for exim4 *19E7R6-0000aR-9a*AkhCNqxzLEw* Dear CCL-ers., Could somebody indicate a software (free) for representing the charge distribution on proteins. Basically I want to import AMBER charges and build a surface around the molecule colored by chrage. Thanks a lot in advance, Best regards, vlad -- Vlad Cojocaru Max Planck Institute for Biophysical Chemistry Department: 060 Am Fassberg 11, 37077 Goettingen, Germany tel: ++49-551-201.1327 e-mail: Vlad.Cojocaru@mpi-bpc.mpg.de home tel: ++49-551-9963204 From chemistry-request@server.ccl.net Fri May 9 04:28:29 2003 Received: from postman.ribotargets.com ([194.129.39.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h498SSt21818 for ; Fri, 9 May 2003 04:28:28 -0400 Received: from echo.ribotargets.com (echo.ribotargets.com [10.32.0.114]) by postman.ribotargets.com (8.12.8p1/8.12.8) with ESMTP id h498PGY9003501; Fri, 9 May 2003 08:25:16 GMT Received: from szilva (helo=localhost) by echo.ribotargets.com with local-esmtp (Exim 3.13 #1) id 19E4Bx-0000iG-00; Fri, 09 May 2003 09:29:25 +0000 Date: Fri, 9 May 2003 09:29:25 +0000 (GMT) From: Szilveszter Juhos X-X-Sender: szilva@echo To: WU_GUOSHENG@lilly.com cc: CHEMISTRY@ccl.net Subject: Re: CCL:Any reference on P38/ligand docking In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 8 May 2003 WU_GUOSHENG@Lilly.com wrote: > I wonder if anyone could please tell me some good references on P38/ligand > docking. I am an advertising agent again ;) but Glide made some nice stuff on p38: http://www.schrodinger.com/docs/fd2_2002_2/pdf/fd25_technical_notes.pdf It is a ~3M pdf tech note so you have to search for the p38 docking. It is not exactly docking, but still useful: http://www.accelrys.com/cases/training_set_selection.html Sure you had a search on PubMed for 'p38 docking' also. p38 is a rather tough target due to dangling residues so it does matter a lot which PDB structure is used. Cheers: Szilva From chemistry-request@server.ccl.net Fri May 9 08:35:08 2003 Received: from turmiel.ch.uj.edu.pl ([149.156.71.252]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49CZ7t26273 for ; Fri, 9 May 2003 08:35:07 -0400 Received: (from apache@localhost) by turmiel.ch.uj.edu.pl (8.11.6/8.11.6) id h49CZ3l14088; Fri, 9 May 2003 14:35:03 +0200 X-Authentication-Warning: turmiel.ch.uj.edu.pl: apache set sender to zborowsk@chemia.uj.edu.pl using -f Received: from 149.156.95.39 (SquirrelMail authenticated user zborowsk) by mail.ch.uj.edu.pl with HTTP; Fri, 9 May 2003 14:35:03 +0200 (CEST) Message-ID: <3538.149.156.95.39.1052483703.squirrel@mail.ch.uj.edu.pl> Date: Fri, 9 May 2003 14:35:03 +0200 (CEST) Subject: Re: CCL:Gaussian Convergence failure! From: To: In-Reply-To: References: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit Dear WIlliam I am not sure where your problem is, because you did not attach your input gaussian file with the structure of the molecule. But, if I have a problem with convergence in Gaussian (it is true especially for metal complexes) I usually use the QC option in SCF calculations So, write "SCF=QC" in your input file. Unfortunately you will need more time for your calculations :-( Best regards Kzys > Dear CCLers, > > After several Convergence failure (I changed conformations), what others > I can do for it? My system is about 20 heavy atoms, include one benzal > group in the end, and one Fluorine one Sulfur. After B3LYP/3-21G > optimized, it can not convergence at B3LYP/6-31+G(D) level. Could > anybody give me suggestion. I will summarize the result. Thank you. > > Best > > ------------------------- > William Wei > Faculty of Pharmacy > 19 Russell Street > Toronto, ON. M5S 2S2 > Tel: 1-416-946-8469 > Fax: 1-416-978-8511 > Email: william@phm.utoronto.ca > william.wei@utoronto.ca > Http://phm.utoronto.ca/~william > > Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow, Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 From chemistry-request@server.ccl.net Fri May 9 10:40:34 2003 Received: from cirse.saclay.cea.fr ([132.166.192.127]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49EeYt29249 for ; Fri, 9 May 2003 10:40:34 -0400 Received: from argiope.saclay.cea.fr (argiope.saclay.cea.fr [132.166.192.108]) by cirse.saclay.cea.fr (8.12.9/CEAnet-Internet.1.0) with ESMTP id h49EeYvF025424 for ; Fri, 9 May 2003 16:40:34 +0200 (MEST) Received: from muguet.saclay.cea.fr (unverified) by argiope.saclay.cea.fr (Content Technologies SMTPRS 4.3.6) with ESMTP id for ; Fri, 9 May 2003 16:39:29 +0200 Received: from mirabeau.saclay.cea.fr (mirabeau.saclay.cea.fr [132.166.189.103]) by muguet.saclay.cea.fr (8.12.9/CEAnet-Interne.1.0) with ESMTP id h49EeYF7006272 for ; Fri, 9 May 2003 16:40:34 +0200 (MEST) Received: by mirabeau.saclay.cea.fr with Internet Mail Service (5.5.2653.19) id ; Fri, 9 May 2003 16:33:40 +0200 Message-ID: <3808A7D2DCEAD6118B6300902728726501476A@azurite.saclay.cea.fr> From: VITORGE Pierre 094605 To: chemistry@ccl.net Subject: RE: Gaussian Convergence failure! Date: Fri, 9 May 2003 16:40:29 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h49EeZt29250 Yes, qc is often needed for such systems (namely S-Fe bonding). One usually starts with a HF calculation and a small basis, then increases the basis using options scf(qc,conver=8), then b3lyp calculation (with the same options) pierre.vitorge@cea.fr -----Message d'origine----- De: zborowsk@chemia.uj.edu.pl [mailto:zborowsk@chemia.uj.edu.pl] Date: vendredi 9 mai 2003 14:35 À: chemistry@ccl.net Objet: CCL:Gaussian Convergence failure! Dear WIlliam I am not sure where your problem is, because you did not attach your input gaussian file with the structure of the molecule. But, if I have a problem with convergence in Gaussian (it is true especially for metal complexes) I usually use the QC option in SCF calculations So, write "SCF=QC" in your input file. Unfortunately you will need more time for your calculations :-( Best regards Kzys > Dear CCLers, > > After several Convergence failure (I changed conformations), what others > I can do for it? My system is about 20 heavy atoms, include one benzal > group in the end, and one Fluorine one Sulfur. After B3LYP/3-21G > optimized, it can not convergence at B3LYP/6-31+G(D) level. Could > anybody give me suggestion. I will summarize the result. Thank you. > > Best > > ------------------------- > William Wei > Faculty of Pharmacy > 19 Russell Street > Toronto, ON. M5S 2S2 > Tel: 1-416-946-8469 > Fax: 1-416-978-8511 > Email: william@phm.utoronto.ca > william.wei@utoronto.ca > Http://phm.utoronto.ca/~william > > Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow, Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Fri May 9 10:19:30 2003 Received: from Lilly.com ([40.33.1.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49EJUt28664 for ; Fri, 9 May 2003 10:19:30 -0400 Received: from LILLY.COM ([40.59.1.39]) by INET.D48.LILLY.COM (PMDF V6.1-1 #30673) with ESMTP id <01KVOL4H5Y3W005AI0@INET.D48.LILLY.COM> for CHEMISTRY@ccl.net; Fri, 09 May 2003 09:19:30 -0500 (EST) Received: from mcntusmail25.d51.lilly.com (mcntusmail25.d51.lilly.com [40.1.134.25]) by NEWMAN.D52.LILLY.COM (PMDF V6.1-1 #30673) with ESMTP id <01KVOL4GBBQS000JM6@NEWMAN.D52.LILLY.COM>; Fri, 09 May 2003 09:19:29 -0500 (EST) Content-return: prohibited Date: Fri, 09 May 2003 09:19:41 -0500 From: WU_GUOSHENG@Lilly.com Subject: Re: CCL:Any reference on P38/ligand docking To: Szilveszter Juhos Cc: CHEMISTRY@ccl.net Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.07a May 14, 2001 Content-type: multipart/alternative; boundary="=_alternative 004EB55B05256D21_=" X-MIMETrack: Serialize by Router on USMAIL25/AM/LLY(Release 5.0.10 |March 22, 2002) at 05/09/2003 09:19:28 AM, Serialize complete at 05/09/2003 09:19:28 AM This is a multipart message in MIME format. --=_alternative 004EB55B05256D21_= Content-Type: text/plain; charset="us-ascii" Thanks a lot for the information. Actually I tried some searching tools, but it seems many studies are for protein-protein docking, and I do not think I have found some useful references, that's why I hope someone in this list may have more helpful info. I like to see some detail analysis on P38-ligand docking, with insight on structures, especially on protein flexibility as one character of the system you pointed out. Thanks again. Guosheng Szilveszter Juhos 05/09/2003 04:29 AM To: WU_GUOSHENG@lilly.com cc: CHEMISTRY@ccl.net Subject: Re: CCL:Any reference on P38/ligand docking On Thu, 8 May 2003 WU_GUOSHENG@Lilly.com wrote: > I wonder if anyone could please tell me some good references on P38/ligand > docking. I am an advertising agent again ;) but Glide made some nice stuff on p38: http://www.schrodinger.com/docs/fd2_2002_2/pdf/fd25_technical_notes.pdf It is a ~3M pdf tech note so you have to search for the p38 docking. It is not exactly docking, but still useful: http://www.accelrys.com/cases/training_set_selection.html Sure you had a search on PubMed for 'p38 docking' also. p38 is a rather tough target due to dangling residues so it does matter a lot which PDB structure is used. Cheers: Szilva --=_alternative 004EB55B05256D21_= Content-Type: text/html; charset="us-ascii"
Thanks a lot for the information.

Actually I tried some searching tools, but it seems many studies are for protein-protein docking,
and I do not think I have found some useful references, that's why I hope someone in this list may have more helpful info.

I like to see some detail analysis on P38-ligand docking, with insight on structures, especially on
protein flexibility as one character of the system you pointed out. Thanks again.

Guosheng



Szilveszter Juhos <szilva@ribotargets.com>

05/09/2003 04:29 AM

       
        To:        WU_GUOSHENG@lilly.com
        cc:        CHEMISTRY@ccl.net
        Subject:        Re: CCL:Any reference on P38/ligand docking



On Thu, 8 May 2003 WU_GUOSHENG@Lilly.com wrote:
> I wonder if anyone could please tell me some good references on P38/ligand
> docking.

I am an advertising agent again ;) but Glide made some nice stuff on p38:

http://www.schrodinger.com/docs/fd2_2002_2/pdf/fd25_technical_notes.pdf
It is a ~3M pdf tech note so you have to search for the p38 docking.

It is not exactly docking, but still useful:
http://www.accelrys.com/cases/training_set_selection.html

Sure you had a search on PubMed for 'p38 docking' also. p38 is a rather
tough target due to dangling residues so it does matter a lot which PDB
structure is used.

Cheers:
Szilva

--=_alternative 004EB55B05256D21_=-- From chemistry-request@server.ccl.net Fri May 9 11:22:39 2003 Received: from shiva.jussieu.fr ([134.157.0.129]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49FMct30897 for ; Fri, 9 May 2003 11:22:38 -0400 Received: from ds10.itodys.jussieu.fr (ds10.itodys.jussieu.fr [134.157.24.13]) by shiva.jussieu.fr (8.12.9/jtpda-5.4) with ESMTP id h49FMcru088619 for ; Fri, 9 May 2003 17:22:38 +0200 (CEST) Received: by ds10.itodys.jussieu.fr (8.12.1/1.1.2.11/09Jul02-1200PM) id h49FMbC1211595; Fri, 9 May 2003 17:22:37 +0200 (MEST) Date: Fri, 9 May 2003 17:22:37 +0200 (MEST) From: Michel Petitjean Message-Id: <200305091522.h49FMbC1211595@ds10.itodys.jussieu.fr> To: chemistry@ccl.net Subject: CCL:Re: Exposed surface area routine X-Antivirus: scanned by sophie at shiva.jussieu.fr To: chemistry@ccl.net Subject: CCL:Re: Exposed surface area routine Alfredo Cardenas wrote: >Hello, >I am looking for a program (or subroutine) to compute surface >area for residues in a protein. If it is written in fortran would be >better. >Thanks, > >Alfredo Cardenas >alfredo@cs.cornell.edu Look to the ASV freeware on the following site: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ASV There are both the analytical calculation and the Monte-Carlo computation. If you have hundreds of intersecting spheres, the Monte-Carlo is faster (try, say, N=10^5 ou 10^6) Michel Petitjean, Email: petitjean@itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean@ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html From chemistry-request@server.ccl.net Fri May 9 10:42:33 2003 Received: from xsmtp.ethz.ch ([129.132.97.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49EgXt29305 for ; Fri, 9 May 2003 10:42:33 -0400 Received: from xfe1.d.ethz.ch ([192.168.36.10]) by xsmtp.ethz.ch with Microsoft SMTPSVC(5.0.2195.5329); Fri, 9 May 2003 16:42:33 +0200 Received: from tech.chem.ethz.ch ([129.132.224.193]) by xfe1.d.ethz.ch with Microsoft SMTPSVC(5.0.2195.5329); Fri, 9 May 2003 16:42:32 +0200 Message-ID: <3EBBBF8C.8070908@tech.chem.ethz.ch> Date: Fri, 09 May 2003 16:47:40 +0200 From: angelo vargas Organization: ETHZ User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: newzmat usage ??? Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 09 May 2003 14:42:32.0952 (UTC) FILETIME=[39767F80:01C31639] Hello I am trying to use the newzmat utility I would like to convert a Zmatrix, into another having the same connectivity as a template I give. I therefore write newzmat -izmat -tzmat file.com template.zmt where template.zmt is my template zmatrix and file.com is a gaussian input file I get a prompt New Z-matrix: What should I enter? If I enter just some name as the name for the new file end press enter I get a segmentation error. So to make it short does anyone know how the newzmat utility works? The Gaussian guide is very poor on the subject and I found no useful tip in the CCL archive. Thanks Angelo -- _______________________________________________________________________ Angelo Vargas Institute for Chemical and Bio Engineering Swiss Federal Institute of Technology (ETHZ) ETH Hönggerberg, Telefon: 0041/1/633 42 32, Room HCl E 129 Zürich - Switzerland Fax: 0041/1/632 11 63 E-mail: vargas@tech.chem.ethz.ch http://mercury.ethz.ch/members/vargas/ ________________________________________________________________________ From chemistry-request@server.ccl.net Fri May 9 11:15:46 2003 Received: from kelly.bath.ac.uk ([138.38.32.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49FFkt30774 for ; Fri, 9 May 2003 11:15:46 -0400 Received: from midge.bath.ac.uk ([138.38.32.34] ident=mmdf) by kelly.bath.ac.uk with smtp id 19E9b7-00072b-5h for chemistry@ccl.net; Fri, 09 May 2003 16:15:45 +0100 Received: from chpc-kohn.bath.ac.uk ( kohn.bath.ac.uk [138.38.24.171] ) by bath.ac.uk id aa11229 for ; 9 May 2003 16:15 +0100 Date: Fri, 09 May 2003 16:15:45 +0100 From: mark russell To: chemistry@ccl.net Subject: Re: CCL:Gaussian Convergence failure! Message-ID: <28649816.1052496945@chpc-kohn.bath.ac.uk> In-Reply-To: <3808A7D2DCEAD6118B6300902728726501476A@azurite.saclay.cea.fr> References: <3808A7D2DCEAD6118B6300902728726501476A@azurite.saclay.cea.fr> Originator-Info: login-id=chsmlr; server=imaphost.bath.ac.uk X-Mailer: Mulberry/3.0.0 (Win32) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1; format=flowed Content-Disposition: inline X-Scanner: *19E9b7-00072b-5h*6AA6F/DTQBc* Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h49FFkt30775 You might also want to consider reading in the results from the 3-21g calculation as the guess for the higher basis-set 'guess=check'. You might also want to check that the HOMO-LUMO is not causing problems - use 'vshift=x' to increase it. DFT typically gets this separation wrong. Mark Russell --On 09 May 2003 16:40 +0200 VITORGE Pierre 094605 wrote: > Yes, qc is often needed for such systems (namely S-Fe bonding). One > usually starts with a HF calculation and a small basis, then increases > the basis using options scf(qc,conver=8), then b3lyp calculation (with > the same options) > > pierre.vitorge@cea.fr > > -----Message d'origine----- > De: zborowsk@chemia.uj.edu.pl [mailto:zborowsk@chemia.uj.edu.pl] > Date: vendredi 9 mai 2003 14:35 > À: chemistry@ccl.net > Objet: CCL:Gaussian Convergence failure! > > > Dear WIlliam > > I am not sure where your problem is, because you did not attach your input > gaussian file with the structure of the molecule. > But, if I have a problem with convergence in Gaussian > (it is true especially for metal complexes) > I usually use the QC option in SCF calculations > So, write "SCF=QC" in your input file. > Unfortunately you will need more time for your calculations :-( > > Best regards > > Kzys > >> Dear CCLers, >> >> After several Convergence failure (I changed conformations), what others >> I can do for it? My system is about 20 heavy atoms, include one benzal >> group in the end, and one Fluorine one Sulfur. After B3LYP/3-21G >> optimized, it can not convergence at B3LYP/6-31+G(D) level. Could >> anybody give me suggestion. I will summarize the result. Thank you. >> >> Best >> >> ------------------------- >> William Wei >> Faculty of Pharmacy >> 19 Russell Street >> Toronto, ON. M5S 2S2 >> Tel: 1-416-946-8469 >> Fax: 1-416-978-8511 >> Email: william@phm.utoronto.ca >> william.wei@utoronto.ca >> Http://phm.utoronto.ca/~william >> >> > > Krzysztof Zborowski > > > Faculty of Chemistry > > > Jagiellonian University > > > 3 Ingardena Street > > > 30-060 Krakow, > > > Poland > > > phone: +48(12)632-4888 ext. 2064 or 2067 > > > fax: +48(12)634-05-15 > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > >