From chemistry-request@server.ccl.net Sun Apr 7 10:54:08 2002 Received: from mail.takas.lt ([212.59.31.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g37Es7p05719 for ; Sun, 7 Apr 2002 10:54:08 -0400 Received: from olegas ([212.59.3.155]) by mail.takas.lt with Microsoft SMTPSVC(5.0.2195.2966); Sun, 7 Apr 2002 16:53:57 +0200 Message-ID: <001201c1de44$80fe5ae0$9b033bd4@olegas> From: "Olegas Eicher-Lorka" To: Subject: NBO and DFT Date: Sun, 7 Apr 2002 16:53:40 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0009_01C1DE54.C49AE830" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-OriginalArrivalTime: 07 Apr 2002 14:53:57.0963 (UTC) FILETIME=[0BC421B0:01C1DE44] This is a multi-part message in MIME format. ------=_NextPart_000_0009_01C1DE54.C49AE830 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLers, What is the meaning of an NBO analysis of a system, taken using a DFT = method? Is it a "real" result? Or if a series of molecules are calculated at the same DFT level could a = "good" comparison of the NBO results be made? Thanks: Olegas ------=_NextPart_000_0009_01C1DE54.C49AE830 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCLers,
 
What is the meaning of an NBO analysis = of a system,=20 taken using a DFT method?
 
Is it a "real" result?
 
Or if a series of molecules are = calculated at the=20 same DFT level could a "good" comparison of the NBO results be=20 made?
 
Thanks:
 
Olegas
 
------=_NextPart_000_0009_01C1DE54.C49AE830-- From chemistry-request@server.ccl.net Sun Apr 7 11:50:34 2002 Received: from c2bapps9 ([193.113.154.18]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g37FoXp06944 for ; Sun, 7 Apr 2002 11:50:33 -0400 Received: from patriot (actually host host213-122-29-201.in-addr.btopenworld.com) by c2bapps9 with SMTP-CUST (XT-PP); Sun, 7 Apr 2002 16:50:04 +0100 From: "Roma Oakes" To: "ccl" Subject: RE: Dear netters, Date: Sun, 7 Apr 2002 16:49:42 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal In-Reply-To: <3CACAC07.DE1C7AA6@fisica.ufjf.br> X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This site may help to answer your question. http://hackberry.chem.trinity.edu/IJC/Text/example5.html Regards Roma > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Socrates de Oliveira Dantas > Sent: 04 April 2002 20:40 > To: chemistry@ccl.net; dantas@fisica.ufjf.br > Subject: CCL:Dear netters, > > > Dear netters, > > We need an advice on how to create a movie from > xyz files (generated by moledular dynamics simulation). > We have a thousand xyz files. Is there a script or another > automated tool could help us to generate an AVI > movie suitable to our needs? Could you help us with > this problem? (an open or freeware software would be > better) > > Thanks in advance. > > Sscrates Dantas. > > dantas@fisica.ufjf.br > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- > To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: > gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Sun Apr 7 15:57:59 2002 Received: from smtpout.mac.com ([204.179.120.85]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g37Jvxp11478 for ; Sun, 7 Apr 2002 15:57:59 -0400 Received: from smtp-relay01.mac.com (server-source-si02 [10.13.10.6]) by smtpout.mac.com (8.12.1/8.10.2/1.0) with ESMTP id g37Jvr0R017834 for ; Sun, 7 Apr 2002 12:57:53 -0700 (PDT) Received: from asmtp01.mac.com ([10.13.10.65]) by smtp-relay01.mac.com (Netscape Messaging Server 4.15 relay01 Jun 21 2001 23:53:48) with ESMTP id GU7RGG00.4LO for ; Sun, 7 Apr 2002 12:57:52 -0700 Received: from [10.10.130.81] ([142.165.217.122]) by asmtp01.mac.com (Netscape Messaging Server 4.15 asmtp01 Jun 21 2001 23:53:48) with ESMTP id GU7RGG00.KFH for ; Sun, 7 Apr 2002 12:57:52 -0700 User-Agent: Microsoft-Entourage/9.0.1.3108 Date: Sun, 07 Apr 2002 13:57:51 -0600 Subject: Altona Equation From: "H. Martin Gillis" To: CCL Net Message-ID: Mime-version: 1.0 Content-type: multipart/alternative; boundary="B_3101032672_318770" > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3101032672_318770 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Hi all, Just wondering if anyone is familiar with using the Altona equation for predicting vicinal J couplings. I have recently attempted to use this but I noticed that the curves I generated give me negative J values. Does anyone know how to interpret this??? Thanks in advance, -Martin -- H. Martin Gillis 1105-101 Cumberland Ave., S. Saskatoon, SK S7N 1L5 (306) 652-7797 - Home (306) 966-4690 - Work --B_3101032672_318770 Content-type: text/html; charset="US-ASCII" Content-transfer-encoding: quoted-printable Altona Equation Hi all,

Just wondering if anyone is familiar with using the Altona equation for pre= dicting vicinal J couplings.  I have recently attempted to use this but= I noticed that the curves I generated give me negative J values.  Does= anyone know how to interpret this???

Thanks in advance,

-Martin



--
H. Martin Gillis

1105-101 Cumberland Ave., S.
Saskatoon, SK
S7N 1L5

(306) 652-7797 - Home
(306) 966-4690 - Work
 --B_3101032672_318770-- From chemistry-request@server.ccl.net Sun Apr 7 21:32:38 2002 Received: from eton.cityu.edu.hk ([144.214.2.43]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g381WZp21024 for ; Sun, 7 Apr 2002 21:32:37 -0400 Received: from CONVERSION-DAEMON.plink1.cityu.edu.hk by plink1.cityu.edu.hk (PMDF V6.0-24 #40607) id <01KGBE6VGPDC0006GV@plink1.cityu.edu.hk> for chemistry@ccl.net; Mon, 08 Apr 2002 09:32:33 +0800 Received: from vienna.cityu.edu.hk (vienna.cityu.edu.hk [144.214.2.45]) by plink1.cityu.edu.hk (PMDF V6.0-24 #40607) with ESMTP id <01KGBE6UAWZ00005Z7@plink1.cityu.edu.hk> for chemistry@ccl.net; Mon, 08 Apr 2002 09:32:31 +0800 Received: from arthur ([144.214.5.203]) by cityu.edu.hk (PMDF V6.0-24 #40607) with SMTP id <01KGBE1Z99L8FHK5FD@cityu.edu.hk> for chemistry@ccl.net; Mon, 08 Apr 2002 09:28:36 +0800 Date: Mon, 08 Apr 2002 09:28:40 +0800 From: apzyl@cityu.edu.hk Subject: Question about QST3 To: chemistry@ccl.net Message-id: <1018229320.mailspinnerdV3.2.5.3@smtp.cityu.edu.hk> MIME-version: 1.0 Dear CCLers: I am a staff of City University of Hong Kong and work on the theoretical calculation. As I study the transition state of the reaction: diamond-H + methyl-> diamond-methyl + H , I happen to a puzzling problem. I can locate the minimum of the reaction, but after convergence it go on to look for the minimum. Only I kill the running job, does it stop. So what can I do next? Could you give me some proposal for it? Thank you very much. yours Yanling Zhao From chemistry-request@server.ccl.net Sun Apr 7 22:31:48 2002 Received: from pioneer.netserv.chula.ac.th (daemon@[161.200.192.17]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g382Vjp23727 for ; Sun, 7 Apr 2002 22:31:45 -0400 Received: from localhost (spornthe@localhost) by pioneer.netserv.chula.ac.th (8.11.6/8.11.6) with ESMTP id g382Vb702799 for ; Mon, 8 Apr 2002 09:31:37 +0700 (GMT+0700) Date: Mon, 8 Apr 2002 09:31:37 +0700 (GMT+0700) From: Pornthep Sompornpisut To: chemistry@ccl.net Subject: Modeling of Non-competitive Inhibition Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Sir, I plan to use Autodock for predicing enzyme-binding site for non-competitive inhibitors. As a control, I want to validate this approach by testing with any structurally-known enzymes underlying this inhibition category So, I will appreciate if anyone could share me any information concerning any of the following issues: - example enzyme systems and/or - available software for the modeling, Thank you Thep