From chemistry-request@ccl.net Tue Aug 12 10:13:06 2003 Received: from mail2.qmul.ac.uk (mail2.qmul.ac.uk [138.37.6.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7CED598011191 for ; Tue, 12 Aug 2003 10:13:06 -0400 Received: from smtp.qmul.ac.uk ([138.37.6.40]) by mail2.qmul.ac.uk with esmtp (Exim 4.14) id 19mZtl-0001Dp-CT for chemistry{at}ccl.net; Tue, 12 Aug 2003 15:13:17 +0100 Received: from matpc18.mats.qmw.ac.uk ([138.37.43.64] helo=Ruzhen) by smtp.qmul.ac.uk with smtp (Exim 3.35 #5) id 19mZtj-0004aa-04 for chemistry{at}ccl.net; Tue, 12 Aug 2003 15:13:15 +0100 Message-ID: <000401c360db$911c2130$402b258a@Ruzhen> From: "Ru-Zhen Li" To: Subject: question about BABEL Date: Mon, 11 Aug 2003 15:21:48 +0100 MIME-Version: 1.0 Content-Type: multipart/related; type="multipart/alternative"; boundary="----=_NextPart_000_0209_01C3601C.483C0670" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Sender-Host-Address: 138.37.43.64 X-QM-Scan-VirusCheck: clean This is a multi-part message in MIME format. ------=_NextPart_000_0209_01C3601C.483C0670 Content-Type: multipart/alternative; boundary="----=_NextPart_001_020A_01C3601C.483C0670" ------=_NextPart_001_020A_01C3601C.483C0670 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Fiesta Dear all Thank you for all the kind people reply to me, and now, I have done it = again from the very beginning, the problem still exist. 1)I downloaded the babel106.zip from = ftp://www.ccl.net/pub/chemistry/software/UNIX/babel/ 2)I unziped it and copied the BABEL.EXEL, ELEMENT.LIS, TYPES.LIS to = C:\BABEL 3)I add the SET BABEL_DIR=3DC:\BABEL to the AUTEXEC.BAT file which is in = C:\Documents and Settings\ezw079.MATDOM\My Documents\My Received = Files\winxpbootdisk\winxpbootdisk\HPWinXPbootdisk\WindowsXP=A6(=A6=BB+=A6= \ 4)I copied the 1N5U.pdb into C:\BABEL 5)and then I entered the C:\BABEL under dos typed babel -ip 1N5U.pdb -ocache output.csf nothing happened, no error, no warning, no output file. and I tried the Open Babel, but seems that it is under UNIX, not DOS or = Windows Thank you in advance! regards, Ru-Zhen ********************************************************************** Ms Ru-Zhen Li 0044-020-78826327 r.li{at}qmul.ac.uk Materials Department Queen Mary University of London E1 4NS ------=_NextPart_001_020A_01C3601C.483C0670 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Fiesta

Dear all

Thank you for all the kind people reply to me, and now, I have done = it=20 again from the very beginning, the problem still exist.

1)I downloaded the babel106.zip from ftp://ccl.o= sc.edu/pub/chemistry/software/UNIX/babel/

2)I unziped it and copied the BABEL.EXEL, ELEMENT.LIS, = TYPES.LIS to=20 C:\BABEL

3)I add the SET BABEL_DIR=3DC:\BABEL to the AUTEXEC.BAT = file which=20 is in C:\Documents and Settings\ezw079.MATDOM\My Documents\My Received=20 Files\winxpbootdisk\winxpbootdisk\HPWinXPbootdisk\WindowsXP=A6(=A6=BB+=A6= \

4)I copied the 1N5U.pdb into C:\BABEL

5)and then I entered the C:\BABEL under dos

typed babel -ip 1N5U.pdb -ocache output.csf

nothing happened, no error, no warning, no output file.

and I tried the Open Babel, but seems that it is under UNIX, not = DOS or=20 Windows

Thank you in advance!

regards,

Ru-Zhen

********************************************************************= **
Ms=20 Ru-Zhen Li

0044-020-78826327
r.li{at}qmul.ac.uk
Materials=20 Department
Queen Mary
University of London
E1=20 4NS

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Gn/G2Tl/vlcf7iT/AGf62x6hVU9R8/4ZWUt4UP8A/9k= ------=_NextPart_000_0209_01C3601C.483C0670-- From chemistry-request@ccl.net Tue Aug 12 12:00:48 2003 Received: from bute.st-andrews.ac.uk (bute.st-and.ac.uk [138.251.12.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7CG0l98015694 for ; Tue, 12 Aug 2003 12:00:47 -0400 Received: from Babydesign.st-andrews.ac.uk (bmspc-glt2-18 [138.251.94.166]) by bute.st-andrews.ac.uk (8.9.1a/8.9.1) with ESMTP id QAA18013 for ; Tue, 12 Aug 2003 16:58:32 +0100 (BST) Message-Id: <5.2.0.9.0.20030812164143.00b29dd0:at:bute.st-andrews.ac.uk> X-Sender: im17:at:bute.st-andrews.ac.uk X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Date: Tue, 12 Aug 2003 17:00:56 +0100 To: chemistry:at:ccl.net From: "Ibrahim M.Moustafa" Subject: Arabinose structure Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear CCL users, I have a small question about the stereochemistry representations of the pyranoside structure of Arabinose. How to draw the chair conformation of the D- and L-forms of Arabinose?. I'm a bit confused; if I want to draw the pyranoside chair conformation (4C1) of the D-form from the Fischer projection in which the OH at C2 lies to the left, C3(OH) to the right and C4(OH) to the right, I'd draw this chair conformation with: OH(ax) above the ring at C2, OH(ax) below the ring at C3, and OH(eq) below the ring at C4. Now, If I want to draw the same conformation for the L-form (the mirror image of D-form), do I need to alternate the OH groups > from axial to equatorial and vice versa? or how to draw the chair conformation for the L-form? I apologize for bothering you with this small question? I could not find a straight answer for my question in the textbooks of carbohydrate chemistry. Appreciated your help. regards, Ibrahim Ibrahim M.Moustafa Centre for Biomolecular Sciences St-Andrews University North Haugh, St-Andrews Fife KY16 9ST Scotland, U.K. Tel. +44 (0)1334 467257 Fax +44 (0)1334 462595 e-mail: im17:at:st-andrews.ac.uk From chemistry-request@ccl.net Tue Aug 12 17:13:57 2003 Received: from mail.ccmsi.us (mccmsi.jsums.edu [143.132.103.55]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7CLDv98027644 for ; Tue, 12 Aug 2003 17:13:57 -0400 Received: from FALCON [10.30.6.25] by mail.ccmsi.us (SMTPD32-8.01) id A8A21090124; Tue, 12 Aug 2003 16:14:10 -0500 Message-ID: <001a01c36116$bacc93d0$19061e0a*at*ccmsi.us> From: "Yevgeniy Podolyan" To: Subject: 12th Conference on Current Trends in Computational Chemistry Date: Tue, 12 Aug 2003 16:14:34 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0017_01C360EC.D1E12F10" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0017_01C360EC.D1E12F10 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues: We would like to remind you that the online registration for the 12th = Conference on Current Trends in Computational Chemistry is now open. You = can register by going to http://cctcc.ccmsi.us and clicking on Registration. This symposium, organized by Jackson State University, covers all areas = of computational chemistry as well as quantum chemistry. This year the = 12th CCTCC will be held at the Jackson Hilton Hotel, Jackson, = Mississippi on October 31 - November 1, 2003. A banquet is scheduled for = the Saturday evening and a dinner and reception for Friday. For more information about the format, invited speakers, direction, and = all other information please vist our web site at http://cctcc.ccmsi.us Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee ------=_NextPart_000_0017_01C360EC.D1E12F10 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Colleagues:

We would like to remind you = that the online=20 registration for the 12th Conference on Current Trends in = Computational Chemistry is now open. You can register by going=20 to

http://cctcc.ccmsi.us

and clicking on = Registration.

This=20 symposium, organized by Jackson=20 State=20 University,=20 covers all areas of computational chemistry as well as quantum = chemistry. This=20 year the 12th CCTCC will be held at the Jackson Hilton Hotel,=20 Jackson,=20 Mississippi=20 on October 31 =96 November=20 1, 2003.=20 A banquet is scheduled for the Saturday evening and a dinner and = reception for=20 Friday.

For=20 more information about the format, invited speakers, direction, and all = other=20 information please vist our web site at http://cctcc.ccmsi.us

Sincerely,

Jerzy=20 Leszczynski

Chairman=20 of the Organizing Committee

------=_NextPart_000_0017_01C360EC.D1E12F10-- From chemistry-request@ccl.net Tue Aug 12 15:23:06 2003 Received: from prserv.net (out4.prserv.net [32.97.166.34]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7CJN698023245 for ; Tue, 12 Aug 2003 15:23:06 -0400 Message-Id: <200308121923.h7CJN698023245*at*server.ccl.net> Received: from be2.prserv.net ([32.97.166.62]) by prserv.net (out4) with SMTP id <20030812192323204069n6cae>; Tue, 12 Aug 2003 19:23:23 +0000 From: jmmckel*at*attglobal.net To: chemistry*at*ccl.net Subject: Excited State Redox Data Date: Tue, 12 Aug 2003 19:23:42 +0000 X-Priority: 3 MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 7bit Hello! Can anyone point me to any data or references related to excited state redox properties? Many thanks, John McKelvey From chemistry-request@ccl.net Tue Aug 12 16:33:36 2003 Received: from Email01.inside.adbasesystems.com (mail.pghmail.com [64.136.164.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7CKXX98026017 for ; Tue, 12 Aug 2003 16:33:36 -0400 Received: from pghmail.com (unverified [127.0.0.1]) by Email01.inside.adbasesystems.com (Vircom SMTPRS 5.3.232) with ESMTP id for ; Tue, 12 Aug 2003 16:33:50 -0400 Message-ID: <571c3b12462c4d66b12e4ea51ed82a5a.tripletdad*at*pghmail.com> X-EM-APIVersion: 2, 0, 0, 8 X-Priority: 3 (Normal) From: "" To: chemistry*at*ccl.net Subject: Gaussian Workshop in Japan Date: Tue, 12 Aug 2003 16:33:50 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_84815C5ABAF209EF376268C8" ------=_NextPart_84815C5ABAF209EF376268C8 Content-type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable

Gaussian Workshop
Tokyo, Japan
October 7-10,= =20 2003
Introduction= =20 to Gaussian: Theory and Practice

Gaussian, Inc=2E, in= =20 conjunction with Hewlett Packard, is pleased to sponsor
=93Introduction to= =20 Gaussian: Theory and Practice=2E=94 This workshop will be presented
by= =20 representatives of Gaussian, Inc=2E, and will be held at the Tennoz Central Tower,= =20
Hall 27, in Tokyo, Japan=2E The workshop will conducted in English=2E

The= =20 workshop will cover the full range of methods available in the Gaussian=20 03
package with emphasis on new methods and features which make=20 Gaussian applicable
to an ever widening spectrum of research=20 applications=2E The workshop is structured
to provide an introduction to= =20 electronic structure theory as well as a hands-on review
for researchers=20 active in the field=2E It is open to researchers at all levels of=20 academic,
government and industrial research=2E

Topic=20 List:

=B7       Introduction= =20 to Electronic Structure Theory
=B7       Independent= =20 Particle Methods
=B7       Model= =20 Chemistries: A Framework for Understanding=20
         Electronic= =20 Structure Theory Results
=B7       Using= =20 ONIOM
=B7       MCSCF= =20 Methods and Applications
=B7       Geometry= =20 Optimization Techniques
=B7       Electron= =20 Correlation Methods
=B7       Density= =20 Functional Theory Methods
=B7       Methods= =20 for Excited Electronic States
=B7       Interpretation= =20 of Gaussian Results
=B7       Prediction= =20 of Molecular Properties
=B7       Solvent= =20 Effects via Electronic Structure Methods
=B7       Estimating= =20 Resource Requirements

There will be hands-on sessions each day=2E = =20 Workshop participants will be
provided with use of a workstation to= =20 complete exercises, experiment and/or
conduct short research topics=2E The= =20 GaussView user interface will be used to
perform visualization of=20 results and to facilitate calculation setup=2E Each workshop
participant will= =20 also be provided a copy of the lecture notes, a copy of=20 Exploring
Chemistry with Electronic Structure Methods (2nd=2E ed=2E) and a= =20 copy of the
Gaussian 03 User=92s Reference=2E

Session= =20 Hours: Sessions will be held beginning Tuesday from 9:00 am until=20
17:00 pm=2E Friday's session will be completed by 14:00=20 pm=2E

Poster Session: We have added an informal poster=20 session, which will take place
during the Tuesday evening social gathering of= =20 the Workshop=2E We invite you to
make a poster presentation on your research,= =20 for the benefit of the other participants
as well as the Gaussian=20 instructors=2E We hope you will consider sharing your research
accomplishments= =20 with the group=2E Please let us know if you plan to participate in the
poster= =20 session=2E

Cost: Academic: $450=2E00 per person; Commercial:= =20 $600=2E00 per person=2E

Public Transportation to the Workshop=20 Location: 2 min=2E from Ten-nozu Station
Isle (Tokyo Monorail Line), 2= =20 minutes from Ten-nozu Station Isle (Rinkai Line)=2E

Meals: A= =20 boxed lunch will be provided=2E All other meals will be the responsibility
of= =20 each participant=2E

Registration Forms and Hotel Info: A= =20 registration form and hotel information are
available on our website at http://www=2Egaussian=2Ecom/g_workshops/ws_tokyo=2Ehtm=2E
Hotel= =20 accommodations are the responsibility of each=20 participant=2E

Registration Deadline: Registration= =20 materials and the registration fee must be
received by September 19,=20 2003=2E

Best Regards,

David

David J=2E Moses, Ph=2ED=2E
Vice President, C=2EO=2EO=2E
Gaussian, Inc=2E
Carnegie= =20 Office Park
Building Six
Pittsburgh, PA 15106

412-279-6700= =20 (Voice)
412-279-2118 (FAX)
moses@gaussian=2Ecom
http://www=2Egaussian=2Ecom

This notice is= =20 sent without warranty of any kind, expressed or implied by Gaussian Inc=2E
HP= =20 or COMPAQ=2E Gaussian=AE is a registered trademark of Gaussian,= =20 Inc=2E
------=_NextPart_84815C5ABAF209EF376268C8 Content-type: text/plain; charset=US-ASCII Content-Transfer-Encoding: quoted-printable =09Gaussian Workshop Tokyo, Japan October 7-10, 2003 Introduction to Gaussian: Theory and Practice Gaussian, Inc=2E, in conjunction with Hewlett Packard, is pleased to sponsor= =20 =93 Introduction to Gaussian: Theory and Practice=2E =94 This workshop will be presente= d by representatives of Gaussian, Inc=2E, and will be held at the Tennoz Central Tower= , Hall 27, in Tokyo, Japan=2E The workshop will conducted in English=2E The workshop will cover the full range of methods available in the Gaussian 0= 3 package with emphasis on new methods and features which make Gaussian applicabl= e to an ever widening spectrum of research applications=2E The workshop is structure= d to provide an introduction to electronic structure theory as well as a hands-o= n review for researchers active in the field=2E It is open to researchers at all levels o= f academic, government and industrial research=2E=20 Topic List: =B7 Introduction to Electronic Structure Theory=20 =B7 Independent Particle Methods=20 =B7 Model Chemistries: A Framework for Understanding=20 Electronic Structure Theory Results=20 =B7 Using ONIOM=20 =B7 MCSCF Methods and Applications=20 =B7 Geometry Optimization Techniques=20 =B7 Electron Correlation Methods=20 =B7 Density Functional Theory Methods=20 =B7 Methods for Excited Electronic States=20 =B7 Interpretation of Gaussian Results=20 =B7 Prediction of Molecular Properties=20 =B7 Solvent Effects via Electronic Structure Methods=20 =B7 Estimating Resource Requirements=20 There will be hands-on sessions each day=2E Workshop participants will be provided with use of a workstation to complete exercises, experiment and/or conduct short research topics=2E The GaussView user interface will be used t= o perform visualization of results and to facilitate calculation setup=2E Each worksho= p participant will also be provided a copy of the lecture notes, a copy of Explorin= g Chemistry with Electronic Structure Methods (2nd=2E ed=2E) and a copy of the Gaussian 03 User=92s Reference =2E=20 Session Hours : Sessions will be held beginning Tuesday from 9:00 am until=20 17:00 pm=2E Friday's session will be completed by 14:00 pm=2E Poster Session: We have added an informal poster session, which will take plac= e during the Tuesday evening social gathering of the Workshop=2E We invite you t= o make a poster presentation on your research, for the benefit of the other participant= s as well as the Gaussian instructors=2E We hope you will consider sharing your researc= h accomplishments with the group=2E Please let us know if you plan to participate i= n the poster session=2E=20 Cost : Academic: $450=2E00 per person; Commercial: $600=2E00 per person=2E Public Transportation to the Workshop Location : 2 min=2E from Ten-nozu Statio= n Isle (Tokyo Monorail Line), 2 minutes from Ten-nozu Station Isle (Rinkai Line)= =2E Meals : A boxed lunch will be provided=2E All other meals will be the responsibilit= y of each participant=2E Registration Forms and Hotel Info: A registration form and hotel information ar= e available on our website at [http://www=2Egaussian=2Ecom/g_workshops/ws_tokyo=2Ehtm]http://www=2Egaussian=2Ecom/g_workshops/ws_tokyo=2Eht= m =2E Hotel accommodations are the responsibility of each participant=2E Registration Deadline : Registration materials and the registration fee must b= e received by September 19, 2003 =2E Best Regards, =09David -------------------------------------------------------------------------------= - David J=2E Moses, Ph=2ED=2E Vice President, C=2EO=2EO=2E Gaussian, Inc=2E Carnegie Office Park Building Six Pittsburgh, PA 15106 =20 412-279-6700 (Voice) 412-279-2118 (FAX) moses@gaussian=2Ecom [http://www=2Egaussian=2Ecom/] http://www=2Egaussian=2Ecom=20 This notice is sent without warranty of any kind, expressed or implied by Gaussia= n Inc=2E HP or COMPAQ=2E Gaussian =AE is a registered trademark of Gaussian, Inc=2E =20 ------=_NextPart_84815C5ABAF209EF376268C8--