[DFTB-Plus-User] Request for changing 'MovedAtoms'

[Bálint Aradi]

Dear Paul,

Thank you for your suggestion. I have now implemented a special parser
for atom selections. It is currently in a pull request

https://github.com/dftbplus/dftbplus/pull/719

and will be for sure in the next release in April. In case you are
interested, I have attached the two pages of the manual describing the
selection syntax. You may have a look, whether you think it would
satisfies your needs.

Best regards,

Bálint


On 28.01.21 15:54, Schwarz Dr., Paul (FTI) wrote:
> Dear DFTB+ developers,
> 
>  
> 
> you have probably had this request before, but would it be possible
> 
> to change the ‘MovedAtoms’ option to a ‘FixedAtoms’ option in the future?
> 
>  
> 
> I often have systems, where I want to fix some layers of atoms in a bulk
> material,
> 
> but to provide the indices of the moved atoms, I have to set up the
> ranges of atoms by hand,
> 
> which can take some time if the system is large, and is more prone to
> error by missing an
> 
> index or two, compared to just proved the few indices of the fixed atoms.
> 
>  
> 
>  
> 
> Best regards,
> 
> Paul Schwarz
> 
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

-------------- next part --------------
A non-text attachment was scrubbed...
Name: indexselection.pdf
Type: application/pdf
Size: 61110 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210221/af8190c7/attachment-0001.pdf>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210221/af8190c7/attachment-0001.sig>