[CPMD-list] Bond length constraint in a QMMM simulation

[Nisanth Nair]

Dear Paul,
CONSTRAINT is correctly working, at least in the recent versions of the 
code. Please check if you have given the indices of the atoms correctly. 
Note that you need to provide them in Gromos ordering.
Check the output file for the corresponding printing.
 
On the other hand the RESTRAINTS are not properly tested in the 
Gromos QM/MM implementation, and as far I remember 
they still use the CPMD ordering..a bit more of work 
needed in this respect to clean it up!

hope it helps,
with best regards,
Nisanth 

 On Mon, 21 May 
2007, Paul Fleurat-Lessard wrote:

> Dear Cpmd'ers,
> 
> I am using the Gromos-QM/MM version of the CPMD code, and I would like 
> to constrain a bond length between two MM atoms. I tried to add the 
> constraint into the CONSTRAINTS block of the &ATOMS list, but it seems 
> that it has no effect.
> Should I constrain this bond in the Gromos input or topology file directly ?
> 
> Thanks in advance,
> Paul.
> -- 
> Fleurat-Lessard Paul, Lecturer  e-mail: Paul.Fleurat-Lessard at ens-lyon.fr
> Laboratoire de Chimie
> Ecole Normale Supérieure de Lyon              Tel: + 33 (0)4 72 72 81 54
> 46, Allée d'Italie                            Fax: + 33 (0)4 72 72 88 60
> 69364 Lyon Cedex 07
> 
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=========================================================================== 
 Nisanth N. Nair
 Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
 Ruhr-Universitaet Bochum                Fax: ++49 (0)234 32 14045
 Universitaetstrasse 150
 D-44801 Bochum, Germany
 Email: nisanth.nair at theochem.ruhr-uni-bochum.de
 Web  : http://www.theochem.ruhr-uni-bochum.de
===========================================================================