[CP2K:1113] topology_reorder_atoms bug

Teodoro Laino teodor... at gmail.com
Mon Jun 16 20:03:36 CEST 2008


Thanks for your message Csilla,

Unfortunately your patch cannot be applied as it is.. but it's a good  
starting point.
I will work on that.

Thanks,
Teo

On 16 Jun 2008, at 13:33, C. Va'rnai wrote:

>
> Dear All,
>
> Trying the built in topology generator for QM/MM calculation, I  
> have found
> a bug in the topology_reorder_atoms. It reorders the atoms, but  
> only the
> isolated atom list is updated, not the QM atoms and LINK atoms.
>
> I've modified the topology_reorder_atoms subroutine in order to  
> update the
> qmmm_env_mm section and the force_env section which is used to read  
> in the
> qmmm_env_qm. Because of that new variables are needed for the
> topology_reorder_atoms (qmmm, qmmm_env_mm, force_env_section),  
> therefore
> also the call of the subroutine in the topology.F should have been
> modified.
>
> I've uploaded the modified latest (=downloaded last night)  
> topology_util.F
> and topology.F files with the model input files and the test  
> coordinate
> file, please find them in ReorderAtoms.tar. I've used the CHARMM22  
> force
> field file and the basis set and potential files given in the tests/
> directory.
>
> Best regards,
>
> Csilla
>
>
> >




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