From owner-chemistry@ccl.net Thu Aug 10 10:01:01 2006
From: "J Hayes hayesjm2002 _ yahoo.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL:G: Example Files/Adding New FF parameters to Gaussian Input Files
Message-Id: <-32366-060810094629-1730-P0GL1OO8xxROfCAbCpILZA(0)server.ccl.net>
X-Original-From: "J  Hayes" <hayesjm2002|*|yahoo.com>
Date: Thu, 10 Aug 2006 09:46:28 -0400


Sent to CCL by: "J  Hayes" [hayesjm2002,yahoo.com]
Dear CCLers,

Performing Oniom calculations where i need to define a new
UFF forcefield atom type and adjust parameters accordingly.
I am aware of the chapter on MM in the Gaussian 03 manual,
however, it lacks concrete examples of how to put this
into operation.

So, could someone please tell me if these files are available
somewhere, or could please send me example input files they
have?
Files where a new atom type is defined greatly appreciated.

Many thanks,
jhayes
hayesjm2002^yahoo.com


From owner-chemistry@ccl.net Thu Aug 10 10:36:00 2006
From: "Wolf-D. Ihlenfeldt wdi(a)xemistry.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: CHIME string conversion
Message-Id: <-32367-060809202517-6375-SqceDpA6nTTwhM7LBdSvtg*_*server.ccl.net>
X-Original-From: "Wolf-D. Ihlenfeldt" <wdi|-|xemistry.com>
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Date: Wed, 9 Aug 2006 19:23:05 -0400
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Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi,,xemistry.com]


Christian,

I guess you are talking about the compressed molfile strings Chime uses? 

The CACTVS toolkit (www.xemistry.com/academic, free for academic use) can
read and write them, and convert them into *all* of your desired formats.

Please contact me directly for more details.

W. D. Ihlenfeldt
Xemistry GmbH
wdi^_^xemistry.com
  

> -----Original Message-----
> From: owner-chemistry^_^ccl.net [mailto:owner-chemistry^_^ccl.net] 
> Sent: Wednesday, August 09, 2006 3:53 PM
> To: Ihlenfeldt, W.d. 
> Subject: CCL: CHIME string conversion
> 
> Sent to CCL by: "Christian  Pilger" 
> [christian.pilger^^^gmx.net] Dear CCLers,
> 
> are you aware of software allowing for the conversion of the 
> MDL CHIME string format into something other like SMILES, 
> Tripos-mol2, MDL-mol etc. ? I checked openbabel but it does 
> not seem to be suited for this task.
> 
> Regards,
> 
> Christian
> 
> 
> 
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From owner-chemistry@ccl.net Thu Aug 10 13:25:00 2006
From: "Rachel Crespo Otero rachel*_*fq.uh.cu" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL: pi interactions with functionals
Message-Id: <-32368-060808164437-16525-UdeME4FFagwTagvkHB4xAw_._server.ccl.net>
X-Original-From: Rachel Crespo Otero <rachel ~ fq.uh.cu>
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Date: Tue, 8 Aug 2006 11:18:22 -0400 (CDT)
MIME-Version: 1.0


Sent to CCL by: Rachel Crespo Otero [rachel-*-fq.uh.cu]


Hello CCL members,
I want to know about any density funcional that treat correctly
pi interactions. I would appreciate some references.
Best regards,
Rachel