Dear all,

At the moment, the maximum number of atoms in the standard ADF
executables
for ADF2004 is 1000.

This number can be increased in the "settings" file, specifically in
the line

atoms=1000

Then the ADF package will have to be recompiled though, which requires
the source code,
and the correct compiler (and compiler version).

If you wish to try this, please contact us at support_at_scm.com for
further instructions,
as one other technical parameter in the settings file (related to
strings) will have to
be adapted before recompilation.

Some groups doing QM/MM calculations are successfully using ADF on
systems with
thousands of atoms.

Best regards,
Stan van Gisbergen

On Feb 9, 2005, at 4:28 PM, Masroor Ahmad wrote:

> Hi List,
> I want to know if there is any upper limit on the number of atoms in
> system being calculated with ADF? And what if ADF returns an error:
> -----too many records (ATOMS).
>
> Thanks in advance,
> Masroor Bangesh
> FSU, Jena

Dr. S.J.A. van Gisbergen      
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands                                
vangisbergen_at_scm.com  
http://www.scm.com

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Received on 2005-02-10 10:06:34