From chemistry-request@ccl.net Wed Feb  2 23:37:52 2005
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Date: Wed, 2 Feb 2005 19:37:49 -0800 (PST)
From: William Winter <winter_2u (a) yahoo.com>
Subject: CCL:Carbohydrate DFT
To: chemistry (a) ccl.net
Cc: Nicola Catozzi <ctzncl (a) unife.it>
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Two people you might think about are
Igor Tvaroska  at the Slovak Academy ofScience in
Bratislava http://www.chem.sk/people/tvaroskaigor/
and John Brady inthe Dept of Food Science at Cornell
U. in Ithaca, NY, USA
http://www.foodscience.cornell.edu/faculty/brady.htm
See their links for additional information and email
addresses.
Nicola Catozzi wrote:

>Hi I want to know if there are someone expert in DFT
calculation methods on
>carbohydrates? 
>
>My question is: which  is or which are the best
functionals for dft that
>describe correctly hydrogen bond and weak interaction
like van der walls
>etc
>in sugar moieties?
>
>Now I9m using b3lyp but it under estimate that kind
of forces in my
>experiments...while hf overestimate these effects.
> 
>thanks
>
>By 
>
>Nicola  
>======================================================
>*  Dott. Nicola Catozzi                             
*
>*  Department of Chemistry - University of Ferrara  
*
>*  Via Borsari, 46 - 44100 Ferrara (Italy)          
*
>*  Tel. +39.0532291177; Fax +39.0532291167          
*
>*  E-mail  ctzncl (a) unife.it                          
*
>======================================================
>



		
__________________________________ 
Do you Yahoo!? 
All your favorites on one personal page   Try My Yahoo!
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From chemistry-request@ccl.net Thu Feb  3 03:36:16 2005
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Date: Thu, 3 Feb 2005 08:32:13 +0100
To: chemistry (a) ccl.net
From: Per-Ola Norrby <pon (a) kemi.dtu.dk>
Subject: Re: CCL:dft question on sugar
Cc: Nicola Catozzi <ctzncl (a) unife.it>
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>My question is: which  is or which are the best functionals for dft that
>describe correctly hydrogen bond and weak interaction like van der walls
>etc
>in sugar moieties?

	vdW forces do NOT come out of current HF or DFT approaches. 
It's not only that they are badly described, they are simply not 
there at all.  Some functionals can, due to error compensations, give 
a minimum at approximately the correct distance, but this is 
definitely "the right result for the wrong reason", and you cannot 
expect any kind of predictivity.  One example is the BSSE effect you 
find in HF calculations with small or unbalanced basis sets, it looks 
very much like vdW.

	I know that development of DFT functionals that include vdW, 
and in particular London dispersion, are appearing, some were 
reported the last couple of years, but I don't think any are included 
in current available software.

	My recommendation for a reasonably reliable vdW treatment is 
to use empirical force fields.  I've seen approaches where an MM term 
is added to a standard DFT, a sort of QM/MM approach.  The method I'd 
use myself would be to parameterize a force field to reproduce the 
bonding interactions in your substrate as given by DFT, then trust 
the force field for the vdW.  I've included references to a couple of 
reviews about these methods below, and a user-UNfriendly program for 
doing this can be picked up from my web site.  Beware though, I don't 
know of any force field method that gives the accuracy I demand for 
hydrogen bonded systems.  Maybe one of the force fields from Kjeld 
Rasmussen, but I don't know for sure.

# "Deriving Force Field Parameters for Coordination Complexes"
Per-Ola Norrby and Peter Brandt, Coord. Chem. Rev. 2001, 212, 79-109

# "Recipe for an organometallic force field"
Per-Ola Norrby, in Computational Organometallic Chemistry, Ed: T. 
Cundari; Marcel Dekker: New York, 2001, 7-37

	Regards,

	Per-Ola
-- 
Per-Ola Norrby, Assoc. Professor, http://organisk.kemi.dtu.dk/PON/
Technical University of Denmark, Department of Chemistry
Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark
Email: pon (a) kemi.dtu.dk  tel +45-45252123,  fax +45-45933968


From chemistry-request@ccl.net Thu Feb  3 03:52:53 2005
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Date: Thu, 3 Feb 2005 08:50:31 +0100
To: chemistry|at|ccl.net
From: Per-Ola Norrby <pon|at|kemi.dtu.dk>
Subject: CCL:orbital and reality
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	I've been itching to enter this discussion, and now I feel I 
can't stay out of it anymore.  I want to drag it down to a much 
simpler, even childish level, by using the analogy between an orbital 
and an orbit.  They are, in many ways, very similar.  One descibes 
the possitions of electrons, the other of planets.  There is the 
difference that if we bounce a photon off an electron to observe it, 
it changes, whereas a planet is hardly affected :-)  We also have a 
difference in speed, the electron is moving so fast that we can only 
observe an average, but we can get the same effect with orbits by 
using time-lapse photography.  If you do it from outside the solar 
system, for several years, you'll get a picture of a number of 
near-circles, orbits (very much like the electron density cloud that 
we can see with good Xray).  What you really have is a large number 
of overlaid positions of planets, but the net effect will be a nice 
circle, so I'd say this is a way to visualize orbits.  Now, if we 
blow up a planet and repeat the procedure, we'll get a picture with 
one circle less.  Taking a difference between the two pictures will 
ideally result in a picture of only one circle, which I would say is 
a damned good way to visualize an orbit.  As far as I understand it, 
this is exactly what the paper under discussion has done, except that 
it's easier to remove an electron than a planet, so don't expect me 
to verify my analogy by experiment.

	The analogy can even be extrapolated a bit further.  Taking 
away one planet would affect the positions of all the others, so that 
the subtraction of the two pictures will include artifacts where you 
get shadows where the other planets are.  In electron terms, the 
wavefunction will relax, so that the difference does not correspond 
exactly to the original orbital, but it's a fair first approximation.

	Now please flame me for ignoring all the complications 
arising from things like the uncertainty priciple.  I still think the 
analogy helps thinking about the problem in macroscopic terms.

	Cheers,

	Per-Ola
-- 
Per-Ola Norrby, Assoc. Professor, http://organisk.kemi.dtu.dk/PON/
Technical University of Denmark, Department of Chemistry
Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark
Email: pon|at|kemi.dtu.dk  tel +45-45252123,  fax +45-45933968


From chemistry-request@ccl.net Thu Feb  3 04:59:10 2005
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Date: Thu, 3 Feb 2005 09:01:37 +0100 (CET)
From: Tarjei S Hveem <tarjeis = stud.ntnu.no>
To: chemistry = ccl.net
Subject: Autodock: increase max_tors
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Dear all

I'd like to increase the maximum allowed number of torsions for a ligand
in Autodock. I read some postings on the subject on this list, but still
can't get it working. Are there any upper limit for MAX_TORS? I've changed
the MAX_TORS variable in constants.h to 128, increased the TOR_ARG_LIST
with elements from 0 to 127 and also set the NLIGTOR variable to 128. Then
I get an error message that I have to change LINE_LEN in autocomm.h to
exceed 388, but when I try that, the program will not compile
correctly.

Thanks in advance

Tarjei
tarjeis = stud.ntnu.no


From chemistry-request@ccl.net Thu Feb  3 09:11:30 2005
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From: Ian Hovell <HOVELL!at!cetem.gov.br>
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Subject: CCL: Maxdisk problem
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Dear CCLers,
On running a MP2 opt+ freq job, part of which I have included below, I =
have
encountered a problem that is initially baffling to me. I am using =
G03W.
The job optimizes the molecule and passes on to the second internal
frequency job and fails claiming that the Maxdisk is not enough. I have
limited maxdisk in the default route file to 40000 MB, the disk size is =
73
GB, so I could increase the default value.
In the final table where the error is described it says that the
transformation will not fit into the maxdisk space. The table I assume =
is
using Words so it is calculating that the maxdisk being used is
947912704*8.3 GB (7.8Gb)=20
=20
Am I reading this table correctly and if so does anybody have any ideas =
of
what is going wrong.
=20
Thanks in advance
=20
Ian
=20
=20
=20
%rwf=3Da.rwf,2gb,b.rwf,2gb,c.rwf,2gb,d.rwf,2gb,e.rwf,2gb,f.rwf,2gb,g.rwf=
,2gb,h
.rwf
 ,2gb
 %nosave
 %chk=3Ddifenilmercuriomp2sdd.chk
 %nproc=3D1
 Will use up to    1 processors via shared memory.
 Default route:  MaxDisk=3D40000MB
 ----------------------------------------------------------------------
 #p mp2 opt=3D(Maxcycle=3D200,tight) freq geom=3Dconnectivity gen =
pseudo=3Dread
  6d 10f
 ----------------------------------------------------------------------
#
#
#
Cut material
#
#
#
#
#
 (Enter c:\program files\G03W\l804.exe)
 Frozen-core window:  NFC=3D  12 NFV=3D   0.
 Closed-shell transformation, MDV=3D    98304000 ITran=3D4 ISComp=3D1.
 Semi-Direct transformation.
 ModeAB=3D           4 MOrb=3D            51 LenV=3D      97485361
 LASXX=3D    135508836 LTotXX=3D   135508836 LenRXX=3D   273932832
 LTotAB=3D   138423996 MaxLAS=3D    53280516 LenRXY=3D           0
 NonZer=3D   409441668 LenScr=3D   617287680 LnRSAI=3D    53280516
 LnScr1=3D    80950272 LExtra=3D    85843266 Total=3D   1111294566
 MaxDsk=3D   947912704 SrtSym=3D           T ITran=3D            4
 Transformation cannot fit in the specified MaxDisk.
 Error termination via Lnk1e in c:\program files\G03W\l804.exe at Wed =
Feb 02
15:44:22 2005.
 Job cpu time:  0 days  5 hours 20 minutes 42.0 seconds.
 File lengths (MBytes):  RWF=3D   6910 Int=3D      0 D2E=3D      0 =
Chk=3D     10
Scr=3D      1
=20
Ian Hovell - Ph.D.=20
NUCLEO DE MODELAGEM MOLECULAR-NMM=20
Centro de Tecnologia Mineral - CETEM=20
Ministerio da Ci=EAncia e da Tecnologia- MCT=20
Avenida Ip=EA, No 900 - Cidade Universitaria=20
Ilha do Fund=E3o Rio de Janeiro RJ Brasil=20
CEP 21941-590=20
tel 00 55 (xx) 3865 7344 ou 3865 - 7216=20
Fax 00 55 (xx) 22602837 ou 2290-4286=20
e-mail hovell!at!cetem.gov.br
=20

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<div class=3DSection1>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>Dear =
CCLers,</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>On =
running a MP2
opt+ freq job, part of which I have included below, I have encountered =
a
problem that is initially baffling to me. I am using =
G03W.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>The job =
optimizes
the molecule and passes on to the second internal frequency job and =
fails claiming
that the Maxdisk is not enough. I have limited maxdisk in the default =
route
file to 40000 MB, the disk size is 73 GB, so I could increase the =
default value.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>In the =
final
table where the error is described it says that the transformation will =
not fit
into the maxdisk space. The table I assume is using Words so it is =
calculating
that the maxdisk being used is 947912704*8.3 GB (7.8Gb) =
</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><![if =
!supportEmptyParas]>&nbsp;<![endif]></span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>Am I =
reading
this table correctly and if so does anybody have any ideas of what is =
going
wrong.</span></font><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><![if =
!supportEmptyParas]>&nbsp;<![endif]></span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>Thanks =
in
advance</span></font><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><![if =
!supportEmptyParas]>&nbsp;<![endif]></span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-ansi-language:EN-US'>Ian</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><![if =
!supportEmptyParas]>&nbsp;<![endif]></span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><![if =
!supportEmptyParas]>&nbsp;<![endif]></span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp; =
</span>%rwf=3Da.rwf,2gb,b.rwf,2gb,c.rwf,2gb,d.rwf,2gb,e.rwf,2gb,f.rwf,2g=
b,g.rwf,2gb,h.rwf</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span></span></font><font size=3D2 =
color=3Dblack
face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-ansi-language:PT-BR'>,2gb</span></font><font size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'><span =
style=3D"mso-spacerun:
yes">&nbsp;</span>%nosave</span></font><font size=3D2 color=3Dblack
face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'><span =
style=3D"mso-spacerun:
yes">&nbsp;</span>%chk=3Ddifenilmercuriomp2sdd.chk</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'><span =
style=3D"mso-spacerun:
yes">&nbsp;</span>%nproc=3D1</span></font><font size=3D2 color=3Dblack
face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'><span =
style=3D"mso-spacerun:
yes">&nbsp;</span></span></font><font size=3D2 color=3Dblack =
face=3D"Courier New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-ansi-language:EN-US'>Will use up to<span style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp; </span>1 processors via shared =
memory.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US style=3D'=
font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>Default route:<span =
style=3D"mso-spacerun:
yes">&nbsp; </span>MaxDisk=3D40000MB</span></font><font size=3D2 =
color=3Dblack
face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: =
yes">&nbsp;</span>------------------------------------------------------=
----------------</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>#p mp2 =
opt=3D(Maxcycle=3D200,tight) freq
geom=3Dconnectivity gen pseudo=3Dread</span></font><font size=3D2 =
color=3Dblack
face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp; </span>6d 10f</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun:
yes">&nbsp;</span>------------------------------------------------------=
----------------</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-ansi-language:EN-US'>#</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-ansi-language:EN-US'>#</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>#</span><=
/font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'>Cut =
material</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'>#</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'>#</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'>#</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'>#</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'>#</span></font><font =
size=3D2
color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'><span =
style=3D"mso-spacerun:
yes">&nbsp;</span>(Enter c:\program =
files\G03W\l804.exe)</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p>=
</o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span =
style=3D'font-size:10.0pt;font-family:
"Courier New";color:black;mso-ansi-language:PT-BR'><span =
style=3D"mso-spacerun:
yes">&nbsp;</span></span></font><font size=3D2 color=3Dblack =
face=3D"Courier New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-ansi-language:EN-US'>Frozen-core window:<span =
style=3D"mso-spacerun:
yes">&nbsp; </span>NFC=3D<span style=3D"mso-spacerun: yes">&nbsp; =
</span>12
NFV=3D<span style=3D"mso-spacerun: yes">&nbsp;&nbsp; =
</span>0.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>Closed-shell transformation, =
MDV=3D<span
style=3D"mso-spacerun: yes">&nbsp;&nbsp;&nbsp; </span>98304000 =
ITran=3D4 ISComp=3D1.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>Semi-Direct =
transformation.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>ModeAB=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span>4
MOrb=3D<span style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</span>51 LenV=3D<span style=3D"mso-spacerun: yes">&nbsp;&nbsp;&nbsp; =
</span><span
style=3D"mso-spacerun: =
yes">&nbsp;&nbsp;</span>97485361</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>LASXX=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp; </span>135508836 LTotXX=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>135508836 LenRXX=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>273932832</span></font><font size=3D2 =
color=3Dblack
face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>LTotAB=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>138423996 MaxLAS=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp; </span>53280516 LenRXY=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span>0</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>NonZer=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>409441668 LenScr=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>617287680 LnRSAI=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp; </span>53280516</span></font><font size=3D2 =
color=3Dblack
face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>LnScr1=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp; </span>80950272 LExtra=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp; </span>85843266 Total=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>1111294566</span></font><font size=3D2 =
color=3Dblack
face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>MaxDsk=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp; </span>947912704 SrtSym=3D<span =
style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span>T
ITran=3D<span style=3D"mso-spacerun:
yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</span>4</span></font><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>Transformation cannot fit in =
the
specified MaxDisk.</span></font><font size=3D2 color=3Dblack =
face=3D"Courier New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>Error termination via Lnk1e in
c:\program files\G03W\l804.exe at Wed Feb 02 15:44:22 =
2005.</span></font><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier =
New";color:black;mso-color-alt:windowtext;mso-ansi-language:
EN-US'><o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'mso-layout-grid-align:none;text-autospace:none'><font
size=3D2 color=3Dblack face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;
font-family:"Courier New";color:black;mso-ansi-language:EN-US'><span
style=3D"mso-spacerun: yes">&nbsp;</span>Job cpu time:<span =
style=3D"mso-spacerun:
yes">&nbsp; </span>0 days<span style=3D"mso-spacerun: yes">&nbsp; =
</span>5 hours
20 minutes 42.0 seconds.</span></font><font size=3D2 color=3Dblack
face=3D"Courier New"><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:"Courier New";
color:black;mso-color-alt:windowtext;mso-ansi-language:EN-US'><o:p></o:p=
></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
lang=3DEN-US style=3D'font-size:10.0pt;font-family:"Courier =
New";color:black;
mso-ansi-language:EN-US'><span style=3D"mso-spacerun: =
yes">&nbsp;</span>File
lengths (MBytes):<span style=3D"mso-spacerun: yes">&nbsp; =
</span>RWF=3D<span
style=3D"mso-spacerun: yes">&nbsp;&nbsp; </span>6910 Int=3D<span
style=3D"mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span>0 =
D2E=3D<span
style=3D"mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span>0 =
Chk=3D<span
style=3D"mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp; </span>10 Scr=3D<sp=
an
style=3D"mso-spacerun: yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span>1</span></font><span
class=3DEstiloDeCorreioEletrnico15><font size=3D2 color=3Dblack =
face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Arial'><=
o:p></o:p></span></font></span></p>

<p class=3DMsoNormal><span class=3DEstiloDeCorreioEletrnico15><font =
size=3D2
color=3Dblack face=3DArial><span lang=3DEN-GB =
style=3D'font-size:10.0pt;mso-bidi-font-size:
12.0pt;font-family:Arial'><![if =
!supportEmptyParas]>&nbsp;<![endif]><o:p></o:p></span></font></span></p>=


<p class=3DMsoNormal><!--[if supportFields]><font color=3Dblack><span =
lang=3DEN-GB=20
style=3D'color:black'><span =
style=3D'mso-element:field-begin'></span><span=20
style=3D"mso-spacerun: yes">&nbsp;</span>AUTOTEXTLIST \s =
&quot;Assinatura de=20
correio eletr=F4nico&quot; <span =
style=3D'mso-element:field-separator'></span></span></font><![endif]--><=
font
color=3Dblack><span lang=3DEN-GB style=3D'color:black'>Ian Hovell - =
Ph.D. </span></font><font
color=3Dblack><span lang=3DEN-GB =
style=3D'color:black;mso-color-alt:windowtext'><o:p></o:p></span></font>=
</p>

<p class=3DMsoNormal><font size=3D3 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:12.0pt;color:black;mso-ansi-language:PT-BR'>NUCLEO =
DE
MODELAGEM MOLECULAR-NMM </span></font><font color=3Dblack><span =
style=3D'color:
black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p></spa=
n></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>Centro de Tecnologia Mineral - CETEM </span></font><font =
size=3D2
color=3Dblack><span =
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;
mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>Ministerio da Ci=EAncia e da Tecnologia- MCT </span></font><font =
size=3D2
color=3Dblack><span =
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;
mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>Avenida Ip=EA, No 900 - Cidade Universitaria </span></font><font =
size=3D2
color=3Dblack><span =
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;
mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>Ilha do Fund=E3o Rio de Janeiro RJ Brasil </span></font><font =
size=3D2
color=3Dblack><span =
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;
mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>CEP 21941-590 </span></font><font size=3D2 color=3Dblack><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-colo=
r-alt:
windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>tel 00 55 (xx) 3865 7344 ou 3865 - 7216 </span></font><font =
size=3D2
color=3Dblack><span =
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;
mso-color-alt:windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></fo=
nt></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:10.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi=
-language:
PT-BR'>Fax 00 55 (xx) 22602837 ou 2290-4286 </span></font><font =
color=3Dblack><span
style=3D'color:black;mso-color-alt:windowtext;mso-ansi-language:PT-BR'><=
o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D1 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:9.0pt;mso-bidi-font-size:12.0pt;color:black;mso-ansi-=
language:
PT-BR'>e-mail hovell..at..cetem.gov.br</span></font><font size=3D1 =
color=3Dblack><span
style=3D'font-size:9.0pt;mso-bidi-font-size:12.0pt;color:black;mso-color=
-alt:
windowtext;mso-ansi-language:PT-BR'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><!--[if supportFields]><font color=3Dblack><span =
lang=3DEN-GB=20
style=3D'color:black'><span =
style=3D'mso-element:field-end'></span></span></font><![endif]--><font
color=3Dblack><span lang=3DEN-GB style=3D'color:black'><![if =
!supportEmptyParas]>&nbsp;<![endif]></span></font><font
color=3Dblack><span lang=3DEN-GB =
style=3D'color:black;mso-color-alt:windowtext'><o:p></o:p></span></font>=
</p>

</div>

</body>

</html>

------_=_NextPart_001_01C509F3.AB330E40--


From chemistry-request@ccl.net Thu Feb  3 15:38:06 2005
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Message-ID: <af545dc3050203113864e2f7e7 >< mail.gmail.com>
Date: Thu, 3 Feb 2005 14:38:04 -0500
From: john furr <john.furr >< gmail.com>
Reply-To: john furr <john.furr >< gmail.com>
To: chemistry >< ccl.net
Subject: Dynamol Seeks Beta Testers
Mime-Version: 1.0
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	servernd.ccl.net

Dynamol is an early stage drug discovery software company.  Our goals is to
provide low cost solutions to industry while building collobarations with
academia.  We are still in the development stages, but would like to ask
interested parties to help us Beta testing the software.  We are hoping to get
quality feedback from these tests which will help us to improve the software.

Current capabilites:
*General Amber Forcefield.
*AM1-BCC charges
*MOPAC7 (minimization and charge models)
*Nice intuituve GUI (or so we think!)
*Various rendering capabilities.

Thank you for your time.
John Furr

P.S. We are currently offering 30 day licenses.  This is simply to entice beta
testers to come back every 30 days to try the latest version.

http://www.dynamol.com