From owner-chemistry@ccl.net Thu Nov 19 01:40:01 2009
From: "David Gallagher gallagher.da()gmail.com" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: CAChe upgrade to MOPAC2009
Message-Id: <-40713-091119013642-6407-d6FKwuh3ocjmyZox5fW8Ww::server.ccl.net>
X-Original-From: David Gallagher <gallagher.da(_)gmail.com>
Content-Type: multipart/alternative; boundary=0016e6d26cf192e7400478b32154
Date: Wed, 18 Nov 2009 22:04:24 -0800
MIME-Version: 1.0
Sent to CCL by: David Gallagher [gallagher.da*o*gmail.com]
--0016e6d26cf192e7400478b32154
Content-Type: text/plain; charset=ISO-8859-1
New upgrade for CAChe WorkSystem Users!
Users of the CAChe Worksystem, BioMedCAChe, and Quantum CAChe, etc. can now
upgrade to the latest version of MOPAC2009 with
PM6<http://cacheresearch.com/brochures/MOPACbrochure.pdf>.
MOPAC2009 handles many more elements than MOPAC2000; a total of 69 for PM6,
42 for AM1 and PM3, and 15 lanthanide sparkles, while PM6 provides
significantly improved accuracy over the older methods. Existing CAChe
procedures for the old PM5 method in MOPAC2000 automatically use the new PM6
method in MOPAC2009 (PM5 is replaced by PM6 in MOPAC2009). "MOPAC2009 for
CAChe" is developed by Stewart Computational Chemistry LLC, USA which has no
relationship with Fujitsu Ltd, Japan, the owner of the CAChe products.
For more information and to download a demo version visit:
http://cacheresearch.com/mopac.html
--0016e6d26cf192e7400478b32154
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
<span class=3D"Apple-style-span" style=3D"font-family: Arial; font-size: 13=
px; "><div><span class=3D"Apple-style-span" style=3D"font-size: small;">New=
upgrade for CAChe WorkSystem Users!</span></div><div><span class=3D"Apple-=
style-span" style=3D"font-size: small;"><br>
</span></div><span class=3D"Apple-style-span" style=3D"font-size: small;">U=
sers of the CAChe Worksystem, BioMedCAChe, and Quantum CAChe, etc. can now =
upgrade to the latest version of=A0</span><a href=3D"http://cacheresearch.c=
om/brochures/MOPACbrochure.pdf" target=3D"_blank"><span class=3D"Apple-styl=
e-span" style=3D"font-size: small;">MOPAC2009 with PM6</span></a><span clas=
s=3D"Apple-style-span" style=3D"font-size: small;">.=A0 MOPAC2009 handles m=
any more elements than MOPAC2000; a total of 69 for PM6, 42 for AM1 and PM3=
, and 15 lanthanide sparkles, while PM6 provides significantly improved acc=
uracy over the older methods.=A0 Existing CAChe procedures for the old PM5 =
method in MOPAC2000 automatically use the new PM6 method in MOPAC2009 (PM5 =
is replaced by PM6 in MOPAC2009). =A0"MOPAC2009 for CAChe" is dev=
eloped by Stewart Computational Chemistry LLC, USA which=A0has no relations=
hip with Fujitsu Ltd, Japan, the owner of the CAChe products.</span></span>=
<div>
<br></div><div>For more information and to download a demo version visit:</=
div><div><a href=3D"http://cacheresearch.com/mopac.html">http://cacheresear=
ch.com/mopac.html</a></div>
--0016e6d26cf192e7400478b32154--
From owner-chemistry@ccl.net Thu Nov 19 06:37:01 2009
From: "Mahmoud A. A. Ibrahim m.ibrahim1982/./yahoo.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: ONIOM optimization of Gold compound
Message-Id: <-40714-091119063603-9939-o8CW68VLV4InJgBD5nYXWg-,-server.ccl.net>
X-Original-From: "Mahmoud A. A. Ibrahim" <m.ibrahim1982(!)yahoo.com>
Content-Type: multipart/alternative; boundary="0-333936961-1258630548=:62486"
Date: Thu, 19 Nov 2009 03:35:48 -0800 (PST)
MIME-Version: 1.0
Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982.[A].yahoo.com]
--0-333936961-1258630548=:62486
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Dear Roby
According to your Route Section, you have asked for one layer calculation u=
sing b3lyp/genecp. The problem is returned to defining the keywords and bas=
is set.
You have to change your route section to:
# opt=3Dmodredundant oniom (b3lyp/genecp:uff) geom=3Dconnectivity
Card Title
Charge and Multiplicity
(Molecular defenition in Z-matrix)
......
...
..
.
C H O N S P Cl 0
LANL2DZ
****
C H O N S P Cl 0
LANL2DZ
-----------------------------------
Sorry, but you said you have Gold in your system, I couldn't see it when yo=
u defined the ECP basis set.
I have another comment, why do you use UFF force field? think twice before =
using it.
Check your system again.
Sincerely;
M. Ibrahim
Mahmoud A. A. Ibrahim
Current Address
School of Chemistry, University of Manchester,=20
Oxford Road, Manchester, M13 9PL, United Kingdom.
=20
Home Address =20
Chemistry Department, Faculty of Science,=20
Minia University,=20
Minia 61519,Egypt.
Contact Information
Email: m.ibrahim[A]compchem.net
Email: m.ibrahim1982[A]yahoo.com
Website: www.compchem.net
Fax No.: +20862342601
=20
--- On Wed, 11/18/09, Roby Kurian Roby_Kurian^^umit.maine.edu <owner-chemis=
try[A]ccl.net> wrote:
> From: Roby Kurian Roby_Kurian^^umit.maine.edu <owner-chemistry[A]ccl.net>
Subject: CCL: ONIOM optimization of Gold compound
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982[A]yahoo.com>
Date: Wednesday, November 18, 2009, 3:53 PM
Sent to CCL by: "Roby Kurian" [Roby_Kurian=3D=3D=3Dumit.maine.edu]
Hi,
I was trying to optimize a Gold compound (Gold bonded to glutathione) using=
ONIOM. There are two levels of theory being used, B3LYP/6-31+g(d) for high=
er layer and UFF for lower layer. I have defined Gold atom using LANL2DZ-EC=
P.
Now the calculation has converged but all atoms (including those were in lo=
wer mechanics layer) ended up in upper(quantum) layer.
The input I gave was
# opt=3Dmodredundant oniom (b3lyp)/genecp geom=3Dconnectivity
(Name)
(Molecular defenition in Z-matrix)
C H O N S P Cl
6-31+g(d):uff
****
(LANL2DZ ECP from EMSL=A0 Basis Set Exchange Library)
So any suggestions for modifying the route so that all atoms stay in the de=
fined lavel?
Thanks and Regards
Roby Kurian
Dept. of Chemistry
University of Maine
-=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=0A
--0-333936961-1258630548=:62486
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Content-Transfer-Encoding: quoted-printable
<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Dear Roby<br>According to your Route Section,=
you have asked for one layer calculation using b3lyp/genecp. The problem i=
s returned to defining the keywords and basis set.<br>You have to change yo=
ur route section to:<br><br># opt=3Dmodredundant oniom (b3lyp/genecp:uff) g=
eom=3Dconnectivity<br><br>Card Title<br><br>Charge and Multiplicity<br>(Mol=
ecular defenition in Z-matrix)<br>......<br>...<br>..<br>.<br><br>C H O N S=
P Cl 0<br>LANL2DZ<br>****<br><br>C H O N S P Cl 0<br>LANL2DZ<br><br><br>--=
---------------------------------<br><br>Sorry, but you said you have Gold =
in your system, I couldn't see it when you defined the ECP basis set.<br>I =
have another comment, why do you use UFF force field? think twice before us=
ing it.<br>Check your system again.<br>Sincerely;<br>M. Ibrahim<br><br><br>=
<br><br><br><div style=3D"text-align: center;"><span style=3D"font-weight: =
bold;
font-style: italic;">Mahmoud A. A. Ibrahim</span><br><span style=3D"font-w=
eight: bold;"></span><span style=3D"font-weight: bold;"></span></div><div s=
tyle=3D"text-align: center;"><span style=3D"font-weight: bold;">Current Add=
ress<br></span></div><div style=3D"margin-left: 40px; text-align: center;">=
School of Chemistry, University of Manchester, <br>Oxford Road, Manchester,=
M13 9PL, United Kingdom.<br></div> <br><div style=3D"text-align: center;">=
<span style=3D"font-weight: bold;"> Home Address =
</span><br></div><div style=3D"margin-left: 40px;"><div style=3D"text=
-align: center;"> Chemistry Department, Faculty of Science, <br> =
Minia University, <br> Minia 61519,Egypt.<br><span style=
=3D"font-weight: bold;"><br>Contact Information</span><br>Email: m.ibrahim[A]=
compchem.net<br>Email: m.ibrahim1982[A]yahoo.com<br>Website: www.compchem.net=
<br> Fax No.: +20862342601<br> </div></div><br><br>--- O=
n <b>Wed,
11/18/09, Roby Kurian Roby_Kurian^^umit.maine.edu <i><owner-chemistry[A]c=
cl.net></i></b> wrote:<br><blockquote style=3D"border-left: 2px solid rg=
b(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Roby Kurian=
Roby_Kurian^^umit.maine.edu <owner-chemistry[A]ccl.net><br>Subject: CC=
L: ONIOM optimization of Gold compound<br>To: "Ibrahim, Mahmoud A. A. -id#4=
2s-" <m.ibrahim1982[A]yahoo.com><br>Date: Wednesday, November 18, 2009,=
3:53 PM<br><br><div class=3D"plainMail"><br>Sent to CCL by: "Roby Kurian" =
[Roby_Kurian=3D=3D=3Dumit.maine.edu]<br>Hi,<br><br>I was trying to optimize=
a Gold compound (Gold bonded to glutathione) using ONIOM. There are two le=
vels of theory being used, B3LYP/6-31+g(d) for higher layer and UFF for low=
er layer. I have defined Gold atom using LANL2DZ-ECP.<br><br>Now the calcul=
ation has converged but all atoms (including those were in lower mechanics =
layer) ended up in upper(quantum) layer.<br><br>The input I gave was<br>#
opt=3Dmodredundant oniom (b3lyp)/genecp geom=3Dconnectivity<br><br>(Name)<=
br>(Molecular defenition in Z-matrix)<br><br><br>C H O N S P Cl<br>6-31+g(d=
):uff<br>****<br><br>(LANL2DZ ECP from EMSL Basis Set Exchange Librar=
y)<br><br><br>So any suggestions for modifying the route so that all atoms =
stay in the defined lavel?<br><br>Thanks and Regards<br><br>Roby Kurian<br>=
Dept. of Chemistry<br>University of Maine<br><br><br><br>-=3D This is autom=
atically added to each message by the mailing script =3D-<br>To recover the=
email address of the author of the message, please change<br>the strange c=
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href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" target=3D"_bla=
nk">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br>If your m=
ail bounces from CCL with 5.7.1 error, check:<br> <a hr=
ef=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">http://www.ccl.net=
/spammers.txt</a><br><br>RTFI: <a href=3D"http://www.ccl.net/chemistry/abou=
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/instructions/</a><br><br><br></div></blockquote></td></tr></table><br>=0A=
=0A=0A=0A
--0-333936961-1258630548=:62486--
From owner-chemistry@ccl.net Thu Nov 19 07:53:01 2009
From: "Jean-Christophe Poully poully%galilee.univ-paris13.fr" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: ONIOM optimization of Gold compound
Message-Id: <-40715-091119065416-18278-9PZycwjsC6/SVpmAn/4uhA!^!server.ccl.net>
X-Original-From: Jean-Christophe Poully <poully%%galilee.univ-paris13.fr>
Content-Type: text/plain; charset="us-ascii"; format=flowed
Date: Thu, 19 Nov 2009 12:14:35 +0100
Mime-Version: 1.0
Sent to CCL by: Jean-Christophe Poully [poully**galilee.univ-paris13.fr]
Dear Roby,
You have to define your geometry by using cartesian coordinates, and
not Z-matrix. For each atom you have to tell Gaussian (if you use
this program) which layer it belongs to (H or L), and precise that
you use uff as low layer in the # line. Check out the Gaussian user
manual for more information.
Hope this helps,
Jean-Christophe Poully
At 16:53 18/11/2009, you wrote:
>Sent to CCL by: "Roby Kurian" [Roby_Kurian===umit.maine.edu]
>Hi,
>
>I was trying to optimize a Gold compound (Gold bonded to
>glutathione) using ONIOM. There are two levels of theory being used,
>B3LYP/6-31+g(d) for higher layer and UFF for lower layer. I have
>defined Gold atom using LANL2DZ-ECP.
>
>Now the calculation has converged but all atoms (including those
>were in lower mechanics layer) ended up in upper(quantum) layer.
>
>The input I gave was
># opt=modredundant oniom (b3lyp)/genecp geom=connectivity
>
>(Name)
>(Molecular defenition in Z-matrix)
>
>
>C H O N S P Cl
>6-31+g(d):uff
>****
>
>(LANL2DZ ECP from EMSL Basis Set Exchange Library)
>
>
>So any suggestions for modifying the route so that all atoms stay in
>the defined lavel?
>
>Thanks and Regards
>
>Roby Kurian
>Dept. of Chemistry
>University of Maine
From owner-chemistry@ccl.net Thu Nov 19 08:42:01 2009
From: "Justin Finnerty justin.finnerty-*-uni-oldenburg.de" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: G IRC run goes in same direction
Message-Id: <-40716-091119082211-28169-er1nFeQgxQ3KBxsq40Lppg|*|server.ccl.net>
X-Original-From: Justin Finnerty <justin.finnerty|a|uni-oldenburg.de>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8
Date: Thu, 19 Nov 2009 14:21:53 +0100
Mime-Version: 1.0
Sent to CCL by: Justin Finnerty [justin.finnerty-,-uni-oldenburg.de]
Hello Peter,
I find that this is a common situation with B3LYP and some other DFT
methods. I find this situtation even when the correct transition state
with large magnitude is found and scf=tight convergence. In this
situation my solution is to use a small step-size and to "nudge" the
structure in the direction it is not going. I do the "nudge" by looking
at the difference between the initial and first geometry of the IRC from
the first direction. I then modify the original structure by half this
movement in the opposite direction.
Cheers
Justin
On Wed, 2009-11-18 at 13:06 -0500, Peter M Burger
burger~~chemie.uni-hamburg.de wrote:
> Sent to CCL by: "Peter M Burger" [burger**chemie.uni-hamburg.de]
> Hello,
>
> I noticed that the following question was asked before here but did not find a
> conclusive answer.
>
> So what can be done if an IRC run in g03 goes in the same direction for both
> the reverse and forward keywords?
>
> Regards
>
> Peter
>
--
Dr Justin Finnerty
Rm W3-1-165 Ph 49 (441) 798 3726
Carl von Ossietzky Universität Oldenburg
From owner-chemistry@ccl.net Thu Nov 19 09:19:00 2009
From: "davide ricci ricci#hbarsol.com" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: Computer-aided chemistry has never been so easy!!
Message-Id: <-40717-091119075659-15763-PiUtB0nmu9GwcB6mPcZufw[]server.ccl.net>
X-Original-From: "davide ricci" <ricci(0)hbarsol.com>
Date: Thu, 19 Nov 2009 07:56:55 -0500
Sent to CCL by: "davide ricci" [ricci:-:hbarsol.com]
hBar Solutions ApS is proud to announce that hBar Lab beta is now available!
hBar Lab beta is the first web application for the simulation of properties of molecules, like EA, IP. There is no need of expert knowledge and there is no hassle with software and hardware. There is no need for expensive licenses and you only pay for what you use!
Discover what hBar Lab beta can do for you at
www.hbar-lab.com
From owner-chemistry@ccl.net Thu Nov 19 09:52:01 2009
From: "ga mi ou oumigapi###yahoo.cn" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: how to perform Natural Transition Orbial with Gaussian09
Message-Id: <-40718-091119015804-14214-i39Kd5k4sDCNONcpxKeGKg###server.ccl.net>
X-Original-From: "ga mi ou" <oumigapi!=!yahoo.cn>
Date: Thu, 19 Nov 2009 01:58:00 -0500
Sent to CCL by: "ga mi ou" [oumigapi:yahoo.cn]
Hello, everyone,
I try to perform natural transition orbital(NTO) analysis with Gaussian09 according to G09 manual, but always failed.
Here is my route section inptut:
# opt td=(root=1,nstates=6) b3lyp/6-31g(d) density=transition=1 pop(NTO,saveNTO)
Can anyone kindly tell me how to get NTOs with G09? If it is possible, can you please send me a input sample?
Thank you very much,
Best Regards,
miga
From owner-chemistry@ccl.net Thu Nov 19 10:27:01 2009
From: "Markus Kossner m.kossner.(~).tu-bs.de" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: fingerprints (or bitstrings) of compounds
Message-Id: <-40719-091118191546-23210-sJYDay9mv51tSsD60s6f3Q(~)server.ccl.net>
X-Original-From: Markus Kossner <m.kossner ~ tu-bs.de>
Content-Disposition: inline
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
charset=ISO-8859-1;
DelSp="Yes";
format="flowed"
Date: Thu, 19 Nov 2009 00:43:04 +0100
MIME-Version: 1.0
Sent to CCL by: Markus Kossner [m.kossner^_^tu-bs.de]
Have a look at the RDKit: www.rdkit.org
Cheers Markus
Quoting "Demetrios Xenides xenides(~)uop.gr" <owner-chemistry^_^ccl.net>:
>
> Sent to CCL by: "Demetrios Xenides" [xenides^-^uop.gr]
> Hi CCL community!!!
>
> I would greatly appreciate your kind assistance in the following:
>
> Is there any possible (preferably not commercial) way to convert =20
> smile names to bit strings? It would be also nice if you can point =20
> to some relevant (online) data.
>
> Best Regards,
> Demetrios
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>
From owner-chemistry@ccl.net Thu Nov 19 11:02:00 2009
From: "John McKelvey jmmckel*o*gmail.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Computing volumes in G03
Message-Id: <-40720-091119093201-12603-XFmqvb1kHyxRkJjJwGaucQ() server.ccl.net>
X-Original-From: John McKelvey <jmmckel..gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Thu, 19 Nov 2009 09:31:45 -0500
MIME-Version: 1.0
Sent to CCL by: John McKelvey [jmmckel]^[gmail.com]
Folks,
I have been computing volumes using
CISD/6-311G* SCF=TIGHT VOLUME=TIGHT
for first and second row atoms with charges of +1, 0, and -1 (and of
course the appropriate multiplicities.) I find differences between
replicate runs to be as large as 20 percent. I know that the answers
are supposed to be approximate, but is there any way to tighten this
up, perhaps by putting more points "in the box", or any other means?
Many thanks!
John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel^_^gmail.com
From owner-chemistry@ccl.net Thu Nov 19 11:37:01 2009
From: "John McKelvey jmmckel,,gmail.com" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL: Slight error in previous post..
Message-Id: <-40721-091119112304-11435-cqZwfoLzXGZ0Q01TJPbBNA.:.server.ccl.net>
X-Original-From: John McKelvey <jmmckel(~)gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Thu, 19 Nov 2009 11:22:53 -0500
MIME-Version: 1.0
Sent to CCL by: John McKelvey [jmmckel,gmail.com]
Aplolgies.. Should have said 6-311+G*..
John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel---gmail.com
From owner-chemistry@ccl.net Thu Nov 19 12:13:00 2009
From: "Morad El-Hendawy m80elhendawy~!~yahoo.com" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03 + Exceeded Z-Matrix
Message-Id: <-40722-091119112428-13150-ZybRhjhzkf1PcfbBeBGiIw[]server.ccl.net>
X-Original-From: Morad El-Hendawy <m80elhendawy^yahoo.com>
Content-Type: multipart/alternative; boundary="0-981291223-1258647857=:19018"
Date: Thu, 19 Nov 2009 08:24:17 -0800 (PST)
MIME-Version: 1.0
Sent to CCL by: Morad El-Hendawy [m80elhendawy()yahoo.com]
--0-981291223-1258647857=:19018
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
Hey every body,
I got the following error when I submit an input file for protien of about =
27000 atoms in order to do AMBER94 calculation using Gaussian 03:
"The maximum of 20000 Z-matrix cards has been exceeded
Error termination via Lnk1e in C:\G03W\l101.exe"
I guess that this error due to exceeding Z-matrix more than 20000 atoms. Is=
there a keyword=A0 to solve this problem.
Best regards,
***************************************************************************=
***********************Morad M. El-HendawyIreland
***************************************************************************=
***********************=A0If you want a happy life, do four things:=A01- Co=
ntemplate and be thankful,
2- The past is gone forever,
3- Today all that you have,
4- Leave the future alone until it come.=A0********************************=
***************************************************************************=
********=0A=0A=0A
--0-981291223-1258647857=:19018
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Hey every body,<br>I got the following error =
when I submit an input file for protien of about 27000 atoms in order to do=
AMBER94 calculation using Gaussian 03:<br><br><span style=3D"text-decorati=
on: underline; font-style: italic;">"The maximum of 20000 Z-matrix cards ha=
s been exceeded</span><br style=3D"text-decoration: underline; font-style: =
italic;"><span style=3D"text-decoration: underline; font-style: italic;">Er=
ror termination via Lnk1e in C:\G03W\l101.exe"</span><br style=3D"text-deco=
ration: underline; font-style: italic;"><br>I guess that this error due to =
exceeding Z-matrix more than 20000 atoms. Is there a keyword to solve=
this problem.<br>Best regards,<br><strong><font color=3D"#00407f"><font st=
yle=3D"background-color: rgb(230, 230, 230);" size=3D"4" face=3D"arial, hel=
vetica,
sans-serif">**************************************************************=
************************************</font></font></strong><div><strong><fo=
nt color=3D"#00407f"><font style=3D"background-color: rgb(230, 230, 230);" =
face=3D"arial, helvetica, sans-serif">Morad M. El-Hendawy</font></font></st=
rong></div><span style=3D"text-decoration: underline;"><span style=3D"font-=
weight: bold;">Ireland</span></span><br><div><strong><font style=3D"backgro=
und-color: rgb(230, 230, 230);" size=3D"4" color=3D"#00407f" face=3D"Arial"=
>**************************************************************************=
************************</font></strong></div><div><strong><font style=3D"b=
ackground-color: rgb(230, 230, 230);" color=3D"#00407f"></font></strong><fo=
nt size=3D"4"> </font><strong><font style=3D"background-color: rgb(255=
, 128, 255);" size=3D"4" color=3D"#000000" face=3D"arial, helvetica, sans-s=
erif">If you want a happy life, do four things:</font></strong></div><div><=
strong><font
color=3D"#00407f"><font style=3D"background-color: rgb(230, 230, 230);"></=
font></font></strong><font size=3D"4" face=3D"arial, helvetica, sans-serif"=
> </font></div><div><strong><font color=3D"#00407f"><font style=3D"bac=
kground-color: rgb(230, 230, 230);" color=3D"#373e68" face=3D"arial, helvet=
ica, sans-serif">1- Contemplate and be thankful,<br></font><font face=3D"ar=
ial, helvetica, sans-serif"><font style=3D"background-color: rgb(230, 230, =
230);"><font color=3D"#373e68">2- The past is gone forever,<br>3- Today all=
that you have,<br>4- Leave the future alone until it come.</font> </f=
ont></font></font></strong></div><div><strong><font style=3D"background-col=
or: rgb(230, 230, 230);" color=3D"#00407f" face=3D"Arial">*****************=
***************************************************************************=
***********************</font></strong></div><img alt=3D""><strong></strong=
></td></tr></table><br>=0A=0A=0A=0A
--0-981291223-1258647857=:19018--
From owner-chemistry@ccl.net Thu Nov 19 13:39:01 2009
From: "Jan Labanowski janl-$-speakeasy.net" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: Chemical Computing Group Inc. Releases GOLD Integration Technology
Message-Id: <-40723-091119133435-1324-nZPh83krMJWY1PEv6XWyNQ+/-server.ccl.net>
X-Original-From: Jan Labanowski <janl a speakeasy.net>
Content-Disposition: inline
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset="iso-8859-1"
Date: Thu, 19 Nov 2009 13:34:22 EST
MIME-Version: 1.0
Sent to CCL by: Jan Labanowski [janl]*[speakeasy.net]
MONTREAL, November 19, 2009 =E2=80=93 Chemical Computing Group Inc. (CCG) a=
nnounces the
general release of a graphical interface for Cambridge Crystallographic Data
Centre=E2=80=99s (CCDC=E2=80=99s) GOLD docking software as part of CCG=E2=
=80=99s Molecular Operating
Environment (MOE) software package. The integration technology will be avai=
lable
in the 2009.10 version of MOE.
While the two software programs must be licensed separately, the new interf=
ace
will make running the GOLD docking program from within the MOE software sea=
mless
for end-users. The interface also allows end-users to conveniently modify =
GOLD
parameters during the simulation.
Paul Labute, President and CEO of CCG said that =E2=80=9CGOLD is an industr=
y leading
protein-ligand docking engine and CCG has worked over the past year to comb=
ine
the strengths of MOE and GOLD. MOE contains leading preparation and
post-processing functionality while GOLD specifically addresses the docking
problem. The combination will be of great benefit to CCG and CCDC customers
since MOE=E2=80=99s proton placement, pharmacophore screening, and structur=
e refinement
technology can be combined with GOLD directly.=E2=80=9D
Labute went on to say that =E2=80=9CMany of our customers use MOE as a cent=
ral platform
for their computational pharmaceuticals research and, in recent years, CCG =
has
added components to combine MOE=E2=80=99s strengths with third-party applic=
ations. We
are very pleased to include GOLD in this capacity and initial customer reac=
tion
to the MOE-GOLD link has been very positive.=E2=80=9D
Chemical Computing Group Inc. (www.chemcomp.com) is a leading supplier of
software solutions for Life Sciences. CCG=E2=80=99s drug discovery softwar=
e platform is
the Molecular Operating Environment (MOE) that integrates visualization,
simulations and methodology development in one package. CCG=E2=80=99s info=
rmatics
platform is PSILO which is used for macromolecular structure registration,
version control and web-based searching. CCG's products and services are u=
sed by
biologists, medicinal chemists and computational chemists in
pharmaceutical/biotechnology companies, government organizations and univer=
sities
throughout the world. CCG is headquartered in Montreal, Canada.
Email inquiries can be sent to info : chemcomp.com.
-------
Posted by CCL admin, Jan Labanowski, since it is not longer than 25 lines (=
at
least on my terminal).
From owner-chemistry@ccl.net Thu Nov 19 14:15:01 2009
From: "Andreas Uhe Uhe(a)itmc.rwth-aachen.de" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: G IRC run goes in same direction
Message-Id: <-40724-091119063905-10845-bzQCqE8FTruU3rS6kyKiyQ[a]server.ccl.net>
X-Original-From: Andreas Uhe <Uhe~~itmc.rwth-aachen.de>
Content-type: multipart/alternative;
boundary="Boundary_(ID_yWoCHc4A1oY4fV24tvjO+Q)"
Date: Thu, 19 Nov 2009 12:08:46 +0100
MIME-version: 1.0
Sent to CCL by: Andreas Uhe [Uhe]_[itmc.rwth-aachen.de]
This is a multi-part message in MIME format.
--Boundary_(ID_yWoCHc4A1oY4fV24tvjO+Q)
Content-type: text/plain; charset=ISO-8859-15; format=flowed
Content-transfer-encoding: 8BIT
Hello Peter,
I encountered a similar problem a couple of times. For me it helped to
specify a phase: IRC=(...,phase=(...,...),...)
From the Gaussian Manual regarding the IRC keyword
*Phase*=(/N1 N2/ [/N3/ [/N4/]])
Defines the phase for the transition vector such that "forward" motion
along the transition vector corresponds to an increase in the specified
internal coordinate, designated by up to four atom numbers. If two atom
numbers are given, the coordinate is a bond stretch between the two
atoms; three atom numbers specify an angle bend, and four atoms define a
dihedral angle.
Good luck,
Andi
Am 18.11.2009 19:06, schrieb Peter M Burger burger~~chemie.uni-hamburg.de:
> Sent to CCL by: "Peter M Burger" [burger**chemie.uni-hamburg.de]
> Hello,
>
> I noticed that the following question was asked before here but did not find a
> conclusive answer.
>
> So what can be done if an IRC run in g03 goes in the same direction for both
> the reverse and forward keywords?
>
> Regards
>
> Peter>
>
>
--
Dipl. Chem. Andreas Uhe
RWTH Aachen
Institut f�r Technische und Makromolekulare Chemie (ITMC)
Worringer Weg 1
52074 Aachen
E-mail: Uhe() itmc.rwth-aachen.de
Tel.: 0049 - 241 - 80-26453
--Boundary_(ID_yWoCHc4A1oY4fV24tvjO+Q)
Content-type: text/html; charset=ISO-8859-15
Content-transfer-encoding: 8BIT
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-15"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Hello Peter,<br>
<br>
I encountered a similar problem a couple of times. For me it helped to
specify a phase: IRC=(...,phase=(...,...),...)<br>
<br>
> From the Gaussian Manual regarding the IRC keyword<br>
<b>Phase</b>=(<i>N1 N2</i> [<i>N3</i> [<i>N4</i>]]) <br>
Defines the phase for the transition vector such that "forward" motion
along the transition vector corresponds to an increase in the specified
internal coordinate, designated by up to four atom numbers. If two atom
numbers are given, the coordinate is a bond stretch between the two
atoms; three atom numbers specify an angle bend, and four atoms define
a dihedral angle. <br>
<br>
Good luck,<br>
Andi<br>
<br>
<br>
Am 18.11.2009 19:06, schrieb Peter M Burger
burger~~chemie.uni-hamburg.de:
<blockquote
cite="mid:-id%233d3-40702-091118130625-17813-00+5D6OhRlu+O02GL9qfaw() server.ccl.net"
type="cite">
<pre wrap="">Sent to CCL by: "Peter M Burger" [burger**chemie.uni-hamburg.de]
Hello,
I noticed that the following question was asked before here but did not find a
conclusive answer.
So what can be done if an IRC run in g03 goes in the same direction for both
the reverse and forward keywords?
Regards
PeterE-mail to subscribers: <a class="moz-txt-link-abbreviated" href="mailto:CHEMISTRY() ccl.net">CHEMISTRY() ccl.net</a> or use:
<a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a>
E-mail to administrators: <a class="moz-txt-link-abbreviated" href="mailto:CHEMISTRY-REQUEST() ccl.net">CHEMISTRY-REQUEST() ccl.net</a> or use
<a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a<a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a>
Before posting, check wait time at: <a class="moz-txt-link-freetext" href="http://www.ccl.net">http://www.ccl.net</a>
Job: <a class="moz-txt-link-freetext" href="http://www.ccl.net/jobs">http://www.ccl.net/jobs</a>
Conferences: <a class="moz-txt-link-freetext" href="http://server.ccl.net/chemistry/announcements/conferences/">http://server.ccl.net/chemistry/announcements/conferences/</a>
Search Messages: <a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/searchccl/index.shtml">http://www.ccl.net/chemistry/searchccl/index.shtml</a<a class="moz-txt-link-freetext" href="http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</a>
RTFI: <a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl/instructions/</a>
</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="500">--
Dipl. Chem. Andreas Uhe
RWTH Aachen
Institut f�r Technische und Makromolekulare Chemie (ITMC)
Worringer Weg 1
52074 Aachen
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:Uhe() itmc.rwth-aachen.de">Uhe() itmc.rwth-aachen.de</a>
Tel.: 0049 - 241 - 80-26453</pre>
</body>
</html>
--Boundary_(ID_yWoCHc4A1oY4fV24tvjO+Q)--
From owner-chemistry@ccl.net Thu Nov 19 14:49:00 2009
From: "John McKelvey jmmckel ~ gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: Accurate Volomes
Message-Id: <-40725-091119140544-30396-QEOs90hWdjt8G9H28b8s0w/a\server.ccl.net>
X-Original-From: John McKelvey <jmmckel]-[gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Thu, 19 Nov 2009 14:05:31 -0500
MIME-Version: 1.0
Sent to CCL by: John McKelvey [jmmckel(a)gmail.com]
Folks,
I found the answer.. If one has ever tried computing pi to .01
accuracy using a random number generator and the circle inscribed in a
square method, one immediately requires a Huge! number of points..
For volume accuracy for Carbon using 6-311+G* it was necessary to
raise the number of points in boihrs**3 from the default value of 20
to a value of 40,000...
Cheers!
John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel ~~ gmail.com
From owner-chemistry@ccl.net Thu Nov 19 15:39:00 2009
From: "Dr David N Haney haney_+_edusoft-lc.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: PLS implementation?
Message-Id: <-40726-091119024209-3049-0WRY0lQvkMY5jmZdPxXtwA:+:server.ccl.net>
X-Original-From: Dr David N Haney <haney ~~ edusoft-lc.com>
Content-Disposition: inline
Content-Type: text/plain; charset=us-ascii
Date: Wed, 18 Nov 2009 22:29:11 -0800
Mime-Version: 1.0
Sent to CCL by: Dr David N Haney [haney^^edusoft-lc.com]
Joe,
I dont know what type of software you are looking for. Certainly MATLAB has
a PLS TOOLKIT. Or if you are looking for some older UNIX freeware, Mike Denham of
University of Reading has some software. Goto:
http://www.biostat.wustl.edu/archives/html/s-news/1999-06/msg00048.html
On Wed, Nov 18, 2009 at 06:01:15PM -0500, Joe Leonard jleonard42-$-gmail.com wrote:
>
> Sent to CCL by: Joe Leonard [jleonard42|gmail.com]
> Folks, I would appreciate any pointers to PLS implementations that can
> handle much larger number of X variables as compared to Y (to-be-fit)
> variables. I recall that PLS was used in 3D QSAR applications because
> of its stability in such cases, but it seems that individual
> implementations differ in how this statement applies to them...
>
> 3D QSAR test sets w/ aligned compounds would also be of use - if
> people are aware of such collections on-line. But the PLS engine(s)
> are my primary search right now...
>
> Thanks in advance!
>
> Joe Leonard
> jleonard42]=[gmail.com
> --
> I have fought a good fight,
> I have finished my course,
> I have kept the faith.
> EFL/11-6-09>
--
######### David N. Haney, Ph.D. #########
# EduSoft, LC Phone - 858-483-1197 #
# 5455 Westknoll Dr. FAX - 858-483-1046 #
# La Jolla, CA 92037 Email - haney%%edusoft-lc.com #
################# #####################
From owner-chemistry@ccl.net Thu Nov 19 17:45:01 2009
From: "luisfer*edu.xunta.es" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: G IRC run goes in same direction
Message-Id: <-40727-091119154235-7907-Umg5wU1zJc42GSdLUaLaFw{}server.ccl.net>
X-Original-From: <luisfer++edu.xunta.es>
Content-Disposition: inline
Content-Language: gl
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset=iso-8859-1
Date: Thu, 19 Nov 2009 19:30:22 +0100
MIME-Version: 1.0
Sent to CCL by: [luisfer|-|edu.xunta.es]
Dear Jeff=2E
Are you sure that the optimized Transition Structure that you use for IR=
C calculations has one and only one negative vibration frequency=3F=2E
Best regards=2E
=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
Luis F=2E R=2E V=E1zquez
Obradoiro de Qu=EDmica Te=F3rica e Computacional
Real Sociedad Espa=F1ola de Qu=EDmica=2E Grupo de F=EDsica At=F3mica y M=
olecular
Sociedade Portuguesa de Qu=EDmica=2E Divi=E7ao de Qu=EDmica F=EDsica
R=FAa Tornos=2C 21=2C piso 3
15007 A Coru=F1a
Tel=2E +34 676 300 472
Correo-e luisfer=40edu=2Exunta=2Ees
=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
----- Mensaxe orixinal -----
De=3A =22Jeff Woodford jwoodfor=5D=3D=5Beou=2Eedu=22 =3Cowner-chemistry=40=
ccl=2Enet=3E
Data=3A M=E9rcores=2C Novembro 18=2C 2009 10=3A57 pm
Asunto=3A CCL=3AG=3A G IRC run goes in same direction
=3E =
=3E Sent to CCL by=3A =22Jeff Woodford=22 =5Bjwoodfor=3A=5F=3Aeou=2Eedu=5D=
=3E My guess is that you aren=27t at a true transition state=2E Is the =
=3E imaginaryfrequency very small in magnitude=3F This same thing has =
=3E happened to me when
=3E I don=27t use tight convergence criterion for calculating the hessia=
n=2C
=3E resulting in numerical error for the rotational/translational modes =
=3E and a
=3E spurious =22imaginary=22 frequency=2E When I tighten the convergenc=
e =
=3E criterion=2Cthe imaginary frequency goes away=2E
=3E =
=3E Just a guess=2E
=3E =
=3E -Jeff
=3E =
=3E Jeffrey N=2E Woodford
=3E Associate Professor of Chemistry
=3E Eastern Oregon University
=3E Tel=3A 541-962-3321
=3E Fax=3A 541-962-3873
=3E =
=3E -----Original Message-----
=3E =3E From=3A owner-chemistry+jwoodfor=3D=3Deou=2Eedu=5D=5F=5Bccl=2Ene=
t
=3E =5Bmailto=3Aowner-chemistry+jwoodfor=3D=3Deou=2Eedu=5D=5F=5Bccl=2Ene=
t=5D On Behalf Of =
=3E Peter M
=3E Burger burger=7E=7Echemie=2Euni-hamburg=2Ede
=3E Sent=3A Wednesday=2C November 18=2C 2009 10=3A06 AM
=3E To=3A Woodford=2C Jeffrey N =
=3E Subject=3A CCL=3AG=3A G IRC run goes in same direction
=3E =
=3E =
=3E Sent to CCL by=3A =22Peter M Burger=22 =5Bburger**chemie=2Euni-hambu=
rg=2Ede=5D
=3E Hello=2C
=3E =
=3E I noticed that the following question was asked before here but did =
=3E not find
=3E a =
=3E conclusive answer=2E
=3E =
=3E So what can be done if an IRC run in g03 goes in the same direction =
=3E for both
=3E =
=3E the reverse and forward keywords=3F
=3E =
=3E Regards =
=3E =
=3E Peterhttp=3A//www=2Eccl=2Enet/cgi-
=3E bin/ccl/send=5Fccl=5Fmessagehttp=3A//www=2Eccl=2Enet/chemistry/sub=5F=
unsub=2Eshtmlhttp=3A//www=2Eccl=2Enet/spammers=2Etxt
=3E =
=3E -=3D This is automatically added to each message by the mailing =
=3E script =3D-
=3E To recover the email address of the author of the message=2C please =
=3E changethe strange characters on the top line to the =40 sign=2E You =
can =
=3E alsolook up the X-Original-From=3A line in the mail header=2E
=3E =
=3E E-mail to subscribers=3A CHEMISTRY=40ccl=2Enet or use=3A
=3E http=3A//www=2Eccl=2Enet/cgi-bin/ccl/send=5Fccl=5Fmessage
=3E =
=3E E-mail to administrators=3A CHEMISTRY-REQUEST=40ccl=2Enet or use
=3E http=3A//www=2Eccl=2Enet/cgi-bin/ccl/send=5Fccl=5Fmessage
=3E =
=3E Subscribe/Unsubscribe=3A =
=3E http=3A//www=2Eccl=2Enet/chemistry/sub=5Funsub=2Eshtml
=3E =
=3E Before posting=2C check wait time at=3A http=3A//www=2Eccl=2Enet
=3E =
=3E Job=3A http=3A//www=2Eccl=2Enet/jobs =
=3E Conferences=3A =
=3E http=3A//server=2Eccl=2Enet/chemistry/announcements/conferences/
=3E Search Messages=3A http=3A//www=2Eccl=2Enet/chemistry/searchccl/inde=
x=2Eshtml
=3E =
=3E If your mail bounces from CCL with 5=2E7=2E1 error=2C check=3A
=3E http=3A//www=2Eccl=2Enet/spammers=2Etxt
=3E =
=3E RTFI=3A http=3A//www=2Eccl=2Enet/chemistry/aboutccl/instructions/
=3E =
=3E =
=3E
From owner-chemistry@ccl.net Thu Nov 19 18:20:00 2009
From: "Andrew Orry andy-*-molsoft.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Workshop: Modern Drug Target Crystallography and Structure Based Drug Discovery
Message-Id: <-40728-091119173807-16193-0V6HxAoqYkc5lVQ12Cluyw() server.ccl.net>
X-Original-From: Andrew Orry <andy- -molsoft.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1252; format=flowed
Date: Thu, 19 Nov 2009 14:32:08 -0800
MIME-Version: 1.0
Sent to CCL by: Andrew Orry [andy=-=molsoft.com]
Dear All,
MolSoft LLC ( www.molsoft.com ) and q.e.d. life science discoveries,
inc., are conducting a joint two day workshop on Dec 14-15, 2009 at the
Molsoft LLC facility in La Jolla, CA USA entitled "Modern Drug Target
Crystallography and Structure Based Drug Design".
The course will be taught by two experts in the field: Dr. Bernhard
Rupp, crystallography textbook author and president of q.e.d. life
science discoveries, and Dr. Ruben Abagyan, founder of Molsoft LLC
and Professor of Pharmacology at the University of California San Diego,
Skaggs School of Pharmacy and Pharmaceutical Sciences.
The provided course materials include a copy of the new and highly
acclaimed textbook Biomolecular Crystallography: Principles, Practice,
and Applications to Structural Biology.
For more information please see:
http://www.ruppweb.org/workshops/Molsoft_2009.htm
--
Andrew Orry Ph.D.
Senior Scientist
MolSoft LLC
3366 North Torrey Pines Court
Suite 300
La Jolla, CA 92037
U S A
Phone: (858) 625-2000 (x108)
Fax: (858) 625-2888
www.molsoft.com
Latest ICM News: www.molsoft.com/news.html
From owner-chemistry@ccl.net Thu Nov 19 20:21:00 2009
From: "luisfer:-:edu.xunta.es" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: G IRC run goes in same direction
Message-Id: <-40729-091119180320-26071-w+dTjz201F7JN2S6XgtaRw _ server.ccl.net>
X-Original-From: <luisfer++edu.xunta.es>
Content-Disposition: inline
Content-Language: gl
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset=iso-8859-1
Date: Fri, 20 Nov 2009 00:03:05 +0100
MIME-Version: 1.0
Sent to CCL by: [luisfer]=[edu.xunta.es]
Dear Jeff=2E
Are you sure that the optimized Transition Structure that you use for IR=
C calculations has one and only one imaginary vibration frequency=3F=2E
Best regards=2E
=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
Luis F=2E R=2E V=E1zquez
Obradoiro de Qu=EDmica Te=F3rica e Computacional
Real Sociedad Espa=F1ola de Qu=EDmica=2E Grupo de F=EDsica At=F3mica y M=
olecular
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15007 A Coru=F1a
Tel=2E +34 676 300 472
Correo-e luisfer=40edu=2Exunta=2Ees
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----- Mensaxe orixinal -----
De=3A =22Jeff Woodford jwoodfor=5D=3D=5Beou=2Eedu=22 =3Cowner-chemistry=40=
ccl=2Enet=3E
Data=3A M=E9rcores=2C Novembro 18=2C 2009 10=3A57 pm
Asunto=3A CCL=3AG=3A G IRC run goes in same direction
=3E =
=3E Sent to CCL by=3A =22Jeff Woodford=22 =5Bjwoodfor=3A=5F=3Aeou=2Eedu=5D=
=3E My guess is that you aren=27t at a true transition state=2E Is the =
=3E imaginaryfrequency very small in magnitude=3F This same thing has =
=3E happened to me when
=3E I don=27t use tight convergence criterion for calculating the hessia=
n=2C
=3E resulting in numerical error for the rotational/translational modes =
=3E and a
=3E spurious =22imaginary=22 frequency=2E When I tighten the convergenc=
e =
=3E criterion=2Cthe imaginary frequency goes away=2E
=3E =
=3E Just a guess=2E
=3E =
=3E -Jeff
=3E =
=3E Jeffrey N=2E Woodford
=3E Associate Professor of Chemistry
=3E Eastern Oregon University
=3E Tel=3A 541-962-3321
=3E Fax=3A 541-962-3873
=3E =
=3E -----Original Message-----
=3E =3E From=3A owner-chemistry+jwoodfor=3D=3Deou=2Eedu=5D=5F=5Bccl=2Ene=
t
=3E =5Bmailto=3Aowner-chemistry+jwoodfor=3D=3Deou=2Eedu=5D=5F=5Bccl=2Ene=
t=5D On Behalf Of =
=3E Peter M
=3E Burger burger=7E=7Echemie=2Euni-hamburg=2Ede
=3E Sent=3A Wednesday=2C November 18=2C 2009 10=3A06 AM
=3E To=3A Woodford=2C Jeffrey N =
=3E Subject=3A CCL=3AG=3A G IRC run goes in same direction
=3E =
=3E =
=3E Sent to CCL by=3A =22Peter M Burger=22 =5Bburger**chemie=2Euni-hambu=
rg=2Ede=5D
=3E Hello=2C
=3E =
=3E I noticed that the following question was asked before here but did =
=3E not find
=3E a =
=3E conclusive answer=2E
=3E =
=3E So what can be done if an IRC run in g03 goes in the same direction =
=3E for both
=3E =
=3E the reverse and forward keywords=3F
=3E =
=3E Regards =
=3E =
=3E Peterhttp=3A//www=2Eccl=2Enet/cgi-
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unsub=2Eshtmlhttp=3A//www=2Eccl=2Enet/spammers=2Etxt
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