From owner-chemistry@ccl.net Thu Jan 12 06:32:00 2006
From: "Roger Kevin Robinson r.robinson:imperial.ac.uk" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 3 theory
Message-Id: <-30468-060112063057-19692-x/nhc8QIb0PEcUYV3iR/SA|-|server.ccl.net>
X-Original-From: Roger Kevin Robinson <r.robinson^imperial.ac.uk>
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Date: Thu, 12 Jan 2006 11:29:58 +0000
MIME-Version: 1.0


Sent to CCL by: Roger Kevin Robinson [r.robinson\a/imperial.ac.uk]
Hi,

	Can any one give me any pointers on where to look for help on
Gaussian-3 Theory.

I've started here 
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000109000018007764000001&idtype=cvips
Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Which seems a good place to start and have downloaded several other related papers including some on Gaussian 2 theory.

I was just wondering if there were any books or anything i could look at which might be more helpful.

Thanks for any help,

Roger


From owner-chemistry@ccl.net Thu Jan 12 08:38:00 2006
From: "Marcel Swart m.swart=-=few.vu.nl" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 3 theory
Message-Id: <-30469-060112083057-3787-1dQNvUFPoxi2TC/DAAuBqg##server.ccl.net>
X-Original-From: Marcel Swart <m.swart+*+few.vu.nl>
Content-Type: multipart/alternative; boundary=Apple-Mail-9--150542159
Date: Thu, 12 Jan 2006 13:54:07 +0100
Mime-Version: 1.0 (Apple Message framework v623)


Sent to CCL by: Marcel Swart [m.swart-#-few.vu.nl]

--Apple-Mail-9--150542159
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
	charset=WINDOWS-1252;
	delsp=yes;
	format=flowed

See the following website:

http://chemistry.anl.gov/compmat/comptherm.htm

On Jan 12, 2006, at 12:36 PM, Roger Kevin Robinson =20
r.robinson:imperial.ac.uk wrote:

> Sent to CCL by: Roger Kevin Robinson [r.robinson\a/imperial.ac.uk]
> Hi,
>
> 	Can any one give me any pointers on where to look for help on
> Gaussian-3 Theory.
>
> I've started here
> http://scitation.aip.org/getpdf/servlet/GetPDFServlet?=20
> filetype=3Dpdf&id=3DJCPSA6000109000018007764000001&idtype=3Dcvips
> Gaussian-3 (G3) theory for molecules containing first and second-row =20=

> atoms
>
> Which seems a good place to start and have downloaded several other =20=

> related papers including some on Gaussian 2 theory.

=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96
dr. Marcel Swart

Theoretische Chemie (kamer R152)
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

T  +31-(0)20-5987619
F  +31-(0)20-5987629
E  m.swart(-)few.vu.nl
W  http://www.few.vu.nl/~swart
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96
Starting May 1, 2006:

ICREA researcher at
Institut de Qu=EDmica Computacional
Universitat de Girona

Campus Montilivi
17071 Girona
Catalunya (Spain)
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96


--Apple-Mail-9--150542159
Content-Transfer-Encoding: quoted-printable
Content-Type: text/enriched;
	charset=WINDOWS-1252

See the following website:


http://chemistry.anl.gov/compmat/comptherm.htm


On Jan 12, 2006, at 12:36 PM, Roger Kevin Robinson
r.robinson:imperial.ac.uk wrote:


<excerpt>Sent to CCL by: Roger Kevin Robinson
[r.robinson\a/imperial.ac.uk]

Hi,


	Can any one give me any pointers on where to look for help on

Gaussian-3 Theory.


I've started here=20

=
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=3Dpdf&id=3D=
JCPSA6000109000018007764000001&idtype=3Dcvips

Gaussian-3 (G3) theory for molecules containing first and second-row
atoms


Which seems a good place to start and have downloaded several other
related papers including some on Gaussian 2 theory.

</excerpt>

=
<fontfamily><param>Helvetica</param><x-tad-smaller>=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96

=
</x-tad-smaller></fontfamily><fontfamily><param>Courier</param><x-tad-bigg=
er>dr.
Marcel Swart

=
</x-tad-bigger></fontfamily><fontfamily><param>Courier</param><x-tad-small=
er>

Theoretische Chemie (kamer R152)

Vrije Universiteit Amsterdam

Faculteit der Exacte Wetenschappen


De Boelelaan 1083

1081 HV Amsterdam

The Netherlands


T  +31-(0)20-5987619

F  +31-(0)20-5987629

E  m.swart(-)few.vu.nl

W  http://www.few.vu.nl/~swart

=
</x-tad-smaller></fontfamily><fontfamily><param>Helvetica</param><x-tad-sm=
aller>=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96

=
</x-tad-smaller></fontfamily><italic><fontfamily><param>Courier</param><co=
lor><param>0000,4040,8080</param><x-tad-smaller>Starting
May 1, 2006:

=
</x-tad-smaller></color></fontfamily></italic><fontfamily><param>Courier</=
param><color><param>0000,4040,8080</param><x-tad-smaller>

ICREA researcher at

Institut de Qu=EDmica Computacional

Universitat de Girona


Campus Montilivi

17071 Girona

Catalunya (Spain)

=
</x-tad-smaller></color></fontfamily><fontfamily><param>Helvetica</param><=
color><param>0000,4040,8080</param><x-tad-smaller>=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96

</x-tad-smaller></color></fontfamily>


--Apple-Mail-9--150542159--


From owner-chemistry@ccl.net Thu Jan 12 09:12:01 2006
From: "Vitaly Rassolov rassolov###mail.chem.sc.edu" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 3 theory
Message-Id: <-30470-060112084816-14884-n+Ozm/18DBLnSHt+qIhqcg_+_server.ccl.net>
X-Original-From: Vitaly Rassolov <rassolov++mail.chem.sc.edu>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Thu, 12 Jan 2006 08:11:32 -0500 (EST)
MIME-Version: 1.0


Sent to CCL by: Vitaly Rassolov [rassolov]^[mail.chem.sc.edu]
A useful, but not updated recently, web page on G3 is created by Larry 
Curtiss

http://chemistry.anl.gov/compmat/g3theory.htm

It has a list of references in the bibliography section.

----------------------------------------------------------
Vitaly Rassolov
Dept. of Chemistry and Biochemistry         (803) 777-7811
University of South Carolina            fax (803) 777-9521
631 Sumter St
Columbia, SC 29208
rassolov()mail.chem.sc.edu

On Thu, 12 Jan 2006, Roger Kevin Robinson r.robinson:imperial.ac.uk wrote:

> Sent to CCL by: Roger Kevin Robinson [r.robinson\a/imperial.ac.uk]
> Hi,
>
> 	Can any one give me any pointers on where to look for help on
> Gaussian-3 Theory.
>
> I've started here
> http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000109000018007764000001&idtype=cvips
> Gaussian-3 (G3) theory for molecules containing first and second-row atoms
>
> Which seems a good place to start and have downloaded several other related papers including some on Gaussian 2 theory.
>
> I was just wondering if there were any books or anything i could look at which might be more helpful.
>
> Thanks for any help,
>
> Roger>
>
>


From owner-chemistry@ccl.net Thu Jan 12 09:57:01 2006
From: "Marius Retegan retegan.marius+/-gmail.com" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03 optimizatio restart
Message-Id: <-30471-060112085702-20045-DDDaOu1V847LlGCTcfVRdQ%x%server.ccl.net>
X-Original-From: Marius Retegan <retegan.marius],[gmail.com>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Thu, 12 Jan 2006 12:27:29 +0100
MIME-Version: 1.0


Sent to CCL by: Marius Retegan [retegan.marius a gmail.com]
Hello
First of all I would like to say Happy New Year to all subscribers of CCL.
I have a short question. Lets say that I have a completed optimization
and I want to use the geometry and the guess from a intermediate step
to start another job. It's this possible?
I've search the Gaussian 03 manual but I couldn't find find somethig
related to my problem.
Any help would be appriciated.
Thank you very much.


From owner-chemistry@ccl.net Thu Jan 12 10:32:00 2006
From: "Tamas E. Gunda tgunda2005 : puma.unideb.hu" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: Simple molecular graphics
Message-Id: <-30472-060112073603-15632-+TjqmewJBQNzeb9ynCiOgQ=-=server.ccl.net>
X-Original-From: "Tamas E. Gunda" <tgunda2005[a]puma.unideb.hu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="iso-8859-15"
Date: Thu, 12 Jan 2006 11:37:29 +0100
MIME-Version: 1.0


Sent to CCL by: "Tamas E. Gunda" [tgunda2005 * puma.unideb.hu]
The 9th and the forthcoming 10 versions of Chem3D are capable to produce images with arbitrary resolutions (I tried up to 1200 dpi)
in monochromatic (actually grayshade) mode, too. You can control rotations, edit bonds etc, but some things are more or less out of
control, for example many features of atom labels are predefined.

I think it is difficult to find a modelling program to fit exactly to our individual tastes. Often it might be necessary to edit the
image or add special labels with an image editor like Photoshop.

Dr. Tamas E. Gunda
University of Debrecen
Medical and Health Science Center
Dept. of Pharmaceutical Chemistry
POBox 36
H-4010 Debrecen
Hungary
e-mail: tgunda2005 *AT* puma.unideb.hu


----- Original Message ----- 
> From: "Leif Olson leif.olson~~kodak.com" <owner-chemistry],[ccl.net>
To: "Gunda, Tamas E " <tgunda],[puma.unideb.hu>
Sent: Wednesday, January 11, 2006 19:05
Subject: CCL: Simple molecular graphics


> Sent to CCL by: "Leif  Olson" [leif.olson,,kodak.com]
> Hi CCL people,
>
> I know this is similar to previous questions that have been sent to the list in the past.  But I am going to ask it anyway...I
keep searching for a program that will make simple publication quality molecular graphics pictures (usually black-and-white), but
with a couple of added features, and runs on Windows or Linux.
>
> Vast numbers of molecular graphics programs are advertised for their capability to make "publication quality" images.  But what
this always seems to refer to is the ability to create stunning color pictures complete with shadows, fog effects, dramatic
backgrounds, etc., perhaps rendered with the help of POV-Ray.  Nice, but not what I usually need for figures to put into journal
articles or technical reports.  I usually just want ball-and-stick, black-and-white (or a simple color scheme to highlight
heteroatoms), maybe some cross-hatching to suggest depth, and some labeling capability, with the end result a high-resolution image
or vector output.
>
> An example of a program that comes pretty close to what I would like is XChemEdit, where I can read in a structure, and quickly
rotate/translate it to a desired orientation.  Then, with a few mouse clicks I can remove undesired bonds, make dashed bonds (e.g.
for hydrogen bonds or transition states), label bond distances/angles/dihedrals, resize and move labels, etc.  This only takes a
minute or two, unfortunately the resulting images are not, in my opinion, good enough for external publication.  They are nicely
labeled and clear, but low-resolution.
>
> As an alternative, I have tried Schakal99, which can make excellent publication-quality b/w molecular graphics, and it seems that
one has extensive control over the final image.  But I find it difficult to use even after studying the manual and going through
quite a few examples, and I am not sure that certain things like labeling bond angles can even be done.
>
> I have also looked at XBS, Molden, ORTEP, and WebLab Viewer, but they aren't quite what I am looking for either.  We don't own
Cache, Chem3D, or Gaussview, so I haven't tried them...what about those or other software?  Is it best to just put in the time to
really learn Schakal usage?  Would you agree that fancy photorealistic "publication quality" graphics are often discouraged by
journal editors anyway?
>
> Thanks!
>
> Leif Olson
> Eastman Kodak Research Laboratories
>


From owner-chemistry@ccl.net Thu Jan 12 11:48:00 2006
From: "Eric Breynaert eric.breynaert()biw.kuleuven.be" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03 optimizatio restart
Message-Id: <-30473-060112114401-26173-K9vlARa+PT9Ybv2tCndjLA||server.ccl.net>
X-Original-From: Eric Breynaert <eric.breynaert!A!biw.kuleuven.be>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="iso-8859-1"; format=flowed
Date: Thu, 12 Jan 2006 16:46:17 +0100
Mime-Version: 1.0


Sent to CCL by: Eric Breynaert [eric.breynaert^_^biw.kuleuven.be]
At 16:10 12/01/2006, you wrote:
>Sent to CCL by: Marius Retegan [retegan.marius a gmail.com]
>Hello
>First of all I would like to say Happy New Year to all subscribers of CCL.
>I have a short question. Lets say that I have a completed optimization
>and I want to use the geometry and the guess from a intermediate step

geometry is easy

just write:

geom=(check,step=??)


for the guess i don't know the solution.


>to start another job. It's this possible?
>I've search the Gaussian 03 manual but I couldn't find find somethig
>related to my problem.
>Any help would be appriciated.
>Thank you very much.-- 
Eric Breynaert
Labo voor Colloïdchemie
Kasteelpark Arenberg 23
B-3001 Leuven

Tel: +3216321457
Fax: +3216321998



Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm


From owner-chemistry@ccl.net Thu Jan 12 13:08:01 2006
From: "skpang,ctimail.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: software for solving mathematics equations
Message-Id: <-30474-060112100310-5512-AQM8xQq2kzV6k2+NjhUjfw..server.ccl.net>
X-Original-From: skpang(_)ctimail.com
Date: Thu, 12 Jan 2006 23:03:03 +0800 (HKT)


Sent to CCL by: skpang|*|ctimail.com
Dear all,

Is there any free software for doing calculus,and it can solve the
symbolic equation like MathCAD? 

Regards,

Patrick

My e-mail address : skpang(0)ctimail.com


From owner-chemistry@ccl.net Thu Jan 12 15:11:01 2006
From: "Victor Manuel Rosas-Garcia quimico69(!)yahoo.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: software for solving mathematics equations
Message-Id: <-30475-060112150116-11876-INQ7zZNhrbIAsRuWdxZAvA.@.server.ccl.net>
X-Original-From: Victor Manuel Rosas-Garcia <quimico69*|*yahoo.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=iso-8859-1
Date: Thu, 12 Jan 2006 11:01:07 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: Victor Manuel Rosas-Garcia [quimico69^^^yahoo.com]
Try Maxima 

http://maxima.sourceforge.net/

--- "skpang,ctimail.com" <owner-chemistry * ccl.net> wrote:

> Sent to CCL by: skpang|*|ctimail.com
> Dear all,
> 
> Is there any free software for doing calculus,and it can solve the
> symbolic equation like MathCAD? 
> 
> Regards,
> 
> Patrick
> 
> My e-mail address : skpang ~ ctimail.com
> 


Victor M. Rosas García, PhD
Coordinador del Posgrado en Ciencias
Facultad de Ciencias Quimicas, UANL
e-mail: quimico69 * yahoo.com
Tel: (81) 8329-4010 ext. 6253
Fax: (81) 8376-5375

__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com


From owner-chemistry@ccl.net Thu Jan 12 15:45:00 2006
From: "Richard M. Casey rcasey() rmcbiosciences.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: VHTS software
Message-Id: <-30476-060112153643-30889-HIOaYbZi9IJJuSIi5l60qQ]![server.ccl.net>
X-Original-From: "Richard M. Casey" <rcasey|*|rmcbiosciences.com>
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0096_01C6177D.15F81AD0"
Date: Thu, 12 Jan 2006 13:35:43 -0700
MIME-Version: 1.0


Sent to CCL by: "Richard M. Casey" [rcasey]*[rmcbiosciences.com]
This is a multi-part message in MIME format.

------=_NextPart_000_0096_01C6177D.15F81AD0
Content-Type: text/plain;
	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

CCL'ers,

Does anyone know if there is free (OpenSource) software available for =
virtual high-throughput screening?  We're interested in screening =
virtual compound libraries and would like to use OpenSource applications =
if they are available.



Regards,
Richard Casey
------=_NextPart_000_0096_01C6177D.15F81AD0
Content-Type: text/html;
	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
charset=3Diso-8859-1">
<META content=3D"MSHTML 6.00.2900.2802" name=3DGENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV><FONT face=3DArial size=3D2>CCL'ers,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Does anyone know if there is free =
(OpenSource)=20
software available for virtual high-throughput screening?&nbsp; We're =
interested=20
in screening virtual compound libraries and would like to use OpenSource =

applications if they are available.</FONT></DIV>
<DIV>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Regards,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Richard =
Casey</FONT></DIV></BODY></HTML>

------=_NextPart_000_0096_01C6177D.15F81AD0--


From owner-chemistry@ccl.net Thu Jan 12 16:30:01 2006
From: "John Bushnell bushnell ~~ chem.ucsb.edu" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Simple molecular graphics
Message-Id: <-30477-060112162202-24074-/JcyxNyDOyNqXf9Ij34SvQ%%server.ccl.net>
X-Original-From: John Bushnell <bushnell _ chem.ucsb.edu>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Thu, 12 Jan 2006 13:21:54 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: John Bushnell [bushnell{:}chem.ucsb.edu]
We have used Chem3D and ChemDraw for making simple, clear figures
for publication.  Chem3D is pretty easy and intuitive, and you have
a good range of control for how to diplay things (we're talking
simple models here).  Then you can just cut-and-paste your molecule
into ChemDraw and add well formatted text, lines/arrows and so forth.
I have found this to be the simplest, most reliable way to make clear
figures with simple black/white molecule renderings.  Figuring out
which version to buy is interesting.  They have a multitude of levels/
packages, but many include both Chem3D and ChemDraw.

As our group has moved more towards larger, more complex things,
UCSB Chimera has become the software of choice for making impressive
full color pictures.  Plus it's free for academic and non-commercial
use.  It does take a little while to figure out how to do things (as
it does with most sophisticated programs) but the results are quite
nice.

      - John

On Thu, 12 Jan 2006, Tamas E. Gunda tgunda2005 : puma.unideb.hu wrote:

> Sent to CCL by: "Tamas E. Gunda" [tgunda2005 * puma.unideb.hu] The 9th 
> and the forthcoming 10 versions of Chem3D are capable to produce images 
> with arbitrary resolutions (I tried up to 1200 dpi) in monochromatic 
> (actually grayshade) mode, too. You can control rotations, edit bonds 
> etc, but some things are more or less out of control, for example many 
> features of atom labels are predefined.
>
> I think it is difficult to find a modelling program to fit exactly to 
> our individual tastes. Often it might be necessary to edit the image or 
> add special labels with an image editor like Photoshop.
>
> Dr. Tamas E. Gunda
> University of Debrecen
> Medical and Health Science Center
> Dept. of Pharmaceutical Chemistry
> POBox 36
> H-4010 Debrecen
> Hungary
> e-mail: tgunda2005 *AT* puma.unideb.hu
>
>
> ----- Original Message -----
>> From: "Leif Olson leif.olson~~kodak.com" <owner-chemistry,+,ccl.net>
> To: "Gunda, Tamas E " <tgunda,+,puma.unideb.hu>
> Sent: Wednesday, January 11, 2006 19:05
> Subject: CCL: Simple molecular graphics
>
>
>> Sent to CCL by: "Leif  Olson" [leif.olson,,kodak.com]
>> Hi CCL people,
>>
>> I know this is similar to previous questions that have been sent to the 
>> list in the past.  But I am going to ask it anyway...I
> keep searching for a program that will make simple publication quality 
> molecular graphics pictures (usually black-and-white), but with a couple 
> of added features, and runs on Windows or Linux.
>>
>> Vast numbers of molecular graphics programs are advertised for their 
>> capability to make "publication quality" images.  But what
> this always seems to refer to is the ability to create stunning color 
> pictures complete with shadows, fog effects, dramatic backgrounds, etc., 
> perhaps rendered with the help of POV-Ray.  Nice, but not what I usually 
> need for figures to put into journal articles or technical reports.  I 
> usually just want ball-and-stick, black-and-white (or a simple color 
> scheme to highlight heteroatoms), maybe some cross-hatching to suggest 
> depth, and some labeling capability, with the end result a 
> high-resolution image or vector output.
>>
>> An example of a program that comes pretty close to what I would like is 
>> XChemEdit, where I can read in a structure, and quickly
> rotate/translate it to a desired orientation.  Then, with a few mouse 
> clicks I can remove undesired bonds, make dashed bonds (e.g. for 
> hydrogen bonds or transition states), label bond 
> distances/angles/dihedrals, resize and move labels, etc.  This only 
> takes a minute or two, unfortunately the resulting images are not, in my 
> opinion, good enough for external publication.  They are nicely labeled 
> and clear, but low-resolution.
>>
>> As an alternative, I have tried Schakal99, which can make excellent 
>> publication-quality b/w molecular graphics, and it seems that
> one has extensive control over the final image.  But I find it difficult 
> to use even after studying the manual and going through quite a few 
> examples, and I am not sure that certain things like labeling bond 
> angles can even be done.
>>
>> I have also looked at XBS, Molden, ORTEP, and WebLab Viewer, but they 
>> aren't quite what I am looking for either.  We don't own
> Cache, Chem3D, or Gaussview, so I haven't tried them...what about those 
> or other software?  Is it best to just put in the time to really learn 
> Schakal usage?  Would you agree that fancy photorealistic "publication 
> quality" graphics are often discouraged by journal editors anyway?
>>
>> Thanks!
>>
>> Leif Olson
>> Eastman Kodak Research Laboratories


From owner-chemistry@ccl.net Thu Jan 12 22:08:00 2006
From: "Steven ccl+*+mail.sioc.ac.cn" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: VHTS software
Message-Id: <-30478-060112203831-3008-B3NBcWbz8mxnSOEpBNuh6w*server.ccl.net>
X-Original-From: "Steven" <ccl ~~ mail.sioc.ac.cn>
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Date: Fri, 13 Jan 2006 08:59:28 +0800
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Sent to CCL by: "Steven" [ccl[*]mail.sioc.ac.cn]

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Hi, Casey,=0D
 =0D
I know that eHits is free virtual screening software for academic use. Yo=
u
can either choose a web-service which is running via a Web-GUI on their s=
ite
 Yet you should sign and fax us back the license agreement from the downl=
oad
page. =0D
 =0D
http://www.simbiosys.ca/ehits/index.html=0D
 =0D
Best regards!=0D
 =0D
Steven=0D
 =0D
=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=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=0D
State Key Lab of Bio-organic and Natural Products Chemistry =0D
Shanghai Institute of Organic Chemistry (SIOC), Chinese Academy of Scienc=
es.=0D
Addr. 354, Fenglin Road, Shanghai, China.=0D
Tel.: +86-21-54925275=0D
Email: yzhao*mail.sioc.ac.cn=0D
=0D
 =0D
 =0D
-------Original Message-------=0D
 =0D
> From: Richard M. Casey rcasey() rmcbiosciences.com=0D
Date: 01/13/06 05:47:06=0D
To: Wang, Renxiao =0D
Subject: CCL: VHTS software=0D
 =0D
Sent to CCL by: "Richard M. Casey" [rcasey]*[rmcbiosciences.com]=0D
This is a multi-part message in MIME format.=0D
 =0D
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 =0D
CCL'ers,=0D
 =0D
Does anyone know if there is free (OpenSource) software available for =3D=
=0D
virtual high-throughput screening?  We're interested in screening =3D=0D
virtual compound libraries and would like to use OpenSource applications =
=3D=0D
if they are available.=0D
 =0D
 =0D
 =0D
Regards,=0D
Richard Casey=0D
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<DIV><FONT face=3D3DArial size=3D3D2>CCL'ers,</FONT></DIV>=0D
<DIV><FONT face=3D3DArial size=3D3D2></FONT>&nbsp;</DIV>=0D
<DIV><FONT face=3D3DArial size=3D3D2>Does anyone know if there is free =3D=
=0D
(OpenSource)=3D20=0D
software available for virtual high-throughput screening?&nbsp; We're =3D=
=0D
interested=3D20=0D
in screening virtual compound libraries and would like to use OpenSource =
=3D=0D
 =0D
applications if they are available.</FONT></DIV>=0D
<DIV>&nbsp;</DIV>=0D
<DIV><FONT face=3D3DArial size=3D3D2></FONT>&nbsp;</DIV>=0D
<DIV><FONT face=3D3DArial size=3D3D2></FONT>&nbsp;</DIV>=0D
<DIV><FONT face=3D3DArial size=3D3D2>Regards,</FONT></DIV>=0D
<DIV><FONT face=3D3DArial size=3D3D2>Richard =3D=0D
Casey</FONT></DIV></BODY></HTML>=0D
 =0D
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<DIV>
<DIV>
<DIV>Hi, Casey,</DIV>
<DIV>&nbsp;</DIV>
<DIV>I know that eHits&nbsp;is free virtual screening software for academ=
ic use. You can either choose a web-service which is running via a Web-GU=
I on&nbsp;their site.&nbsp;Yet&nbsp;you should&nbsp;sign and fax us back =
the license agreement from the download page. </DIV>
<DIV>&nbsp;</DIV>
<DIV><A title=3Dhttp://www.simbiosys.ca/ehits/index.html href=3D"http://w=
ww.simbiosys.ca/ehits/index.html">http://www.simbiosys.ca/ehits/index.htm=
l</A></DIV>
<DIV>&nbsp;</DIV>
<DIV>
<DIV>Best regards!</DIV>
<DIV>&nbsp;</DIV>
<DIV>Steven</DIV></DIV></DIV>
<DIV>&nbsp;</DIV>
<DIV id=3DINCREDISIGNATUREID>
<DIV>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<BR>State Key Lab of Bio-organic and =
Natural Products Chemistry <BR>Shanghai Institute of Organic Chemistry (S=
IOC), Chinese Academy of Sciences.<BR>Addr. 354, Fenglin Road, Shanghai, =
China.<BR>Tel.: +86-21-54925275<BR>Email: <A title=3Dmailto:yzhao*mail.si=
oc.ac.cn href=3D"mailto:yzhao*mail.sioc.ac.cn">yzhao*mail.sioc.ac.cn</A><=
BR></DIV></DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV id=3DIncrediOriginalMessage><I>-------Original Message-------</I></D=
IV>
<DIV>&nbsp;</DIV>
<DIV id=3Dreceivestrings>
<DIV dir=3Dltr style=3D"FONT-SIZE: 11pt"><I><B>From:</B></I> <A href=3D"m=
ailto:owner-chemistry*ccl.net">Richard M. Casey rcasey() rmcbiosciences.c=
om</A></DIV>
<DIV dir=3Dltr style=3D"FONT-SIZE: 11pt"><I><B>Date:</B></I> 01/13/06 05:=
47:06</DIV>
<DIV dir=3Dltr style=3D"FONT-SIZE: 11pt"><I><B>To:</B></I> <A href=3D"mai=
lto:ccl*mail.sioc.ac.cn">Wang, Renxiao </A></DIV>
<DIV dir=3Dltr style=3D"FONT-SIZE: 11pt"><I><B>Subject:</B></I> CCL: VHTS=
 software</DIV></DIV>
<DIV>&nbsp;</DIV>
<DIV>Sent to CCL by: "Richard M. Casey" [rcasey]*[rmcbiosciences.com]</DI=
V>
<DIV>This is a multi-part message in MIME format.</DIV>
<DIV>&nbsp;</DIV>
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<DIV>&nbsp; charset=3D"iso-8859-1"</DIV>
<DIV>Content-Transfer-Encoding: quoted-printable</DIV>
<DIV>&nbsp;</DIV>
<DIV>CCL'ers,</DIV>
<DIV>&nbsp;</DIV>
<DIV>Does anyone know if there is free (OpenSource) software available fo=
r =3D</DIV>
<DIV>virtual high-throughput screening?&nbsp;&nbsp;We're interested in sc=
reening =3D</DIV>
<DIV>virtual compound libraries and would like to use OpenSource applicat=
ions =3D</DIV>
<DIV>if they are available.</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>Regards,</DIV>
<DIV>Richard Casey</DIV>
<DIV>------=3D_NextPart_000_0096_01C6177D.15F81AD0</DIV>
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<DIV>&lt;DIV&gt;&lt;FONT face=3D3DArial size=3D3D2&gt;Does anyone know if=
 there is free =3D</DIV>
<DIV>(OpenSource)=3D20</DIV>
<DIV>software available for virtual high-throughput screening?&amp;nbsp; =
We're =3D</DIV>
<DIV>interested=3D20</DIV>
<DIV>in screening virtual compound libraries and would like to use OpenSo=
urce =3D</DIV>
<DIV>&nbsp;</DIV>
<DIV>applications if they are available.&lt;/FONT&gt;&lt;/DIV&gt;</DIV>
<DIV>&lt;DIV&gt;&amp;nbsp;&lt;/DIV&gt;</DIV>
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<DIV>&lt;DIV&gt;&lt;FONT face=3D3DArial size=3D3D2&gt;Richard =3D</DIV>
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--------------Boundary-00=_4RA0BHK0000000000000--


From owner-chemistry@ccl.net Thu Jan 12 22:43:00 2006
From: "zhihui gu zhihui.gu++chemail.tamu.edu" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: what is the unit of density of solvent in solvation calculation
Message-Id: <-30479-060112212053-6732-EYqXH5q29MT+r7VVkf+EGQ^^server.ccl.net>
X-Original-From: "zhihui  gu" <zhihui.gu(-)chemail.tamu.edu>


Sent to CCL by: "zhihui  gu" [zhihui.gu||chemail.tamu.edu]
hello,

does anyone know the unit of the solvent density when defining solvent by using PCM model? 

Thanks!