From chemistry-request@server.ccl.net Sat Mar  9 10:09:44 2002
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From: Chas Simpson <csimpson@hydrogen.cem.uct.ac.za>
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Subject: Diffusion Coefficients
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Hi all,

Sorry for the stupid question but how in charmm do you calculate the
diffusion coefficient of the centre of mass of a molecule? I don't want to
use selected atoms - just the centre of mass:

coor anal sele ????? end 	! want to use centre of mass here.
imsd .... etc.


Thanks in advance. 

Chas



From chemistry-request@server.ccl.net Sat Mar  9 04:42:45 2002
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Date: Sat, 9 Mar 2002 10:42:06 +0100 (CET)
From: =?iso-8859-1?q?mahmoud=20benltifa?= <mahmoud_fsm@yahoo.fr>
Subject: Frequency Calculation Error
To: CHEMISTRY@ccl.net
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Dear CCLers,

I performed frequency calculation on
2,4-dimethoxy-beta-(3-pyridyl)-acrylophenone at the
B3LYP/6-311G.

The first part of this compound job, optimization is
terminated normally.
However, the frequency calculation is done abnormally
with the following error:

 Error #1 in AlGdDF.
 Error termination via Lnk1e in /home/g98/l1002.exe.

I've never seen this error before. 
Why the job is terminated abnormally? 
What should I do in order to get the result?
Please, Give me a tip of advice.

Sincerely yours, mahmoud
                                    

=====
mahmoud

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