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

[Schwarz Dr., Paul (FTI)]

Dear Bálint,

for some reason I completely missed your reply on this issue.

I looked at the manual you sent, and if I understand it correctly, the "!" operator is new (I'm running on version 19.1 still) and provides the functionality I was asking for.
With "!" I can specify atom indices that are not moved atoms (and therefore fixed).
I assume that this automatically sets their forces to zero?

Thank you for your effort.

Best regrads,
Paul

-----Ursprüngliche Nachricht-----
Von: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> Im Auftrag von Bálint Aradi
Gesendet: Sonntag, 21. Februar 2021 21:38
An: dftb-plus-user at mailman.zfn.uni-bremen.de
Betreff: Re: [DFTB-Plus-User] Request for changing 'MovedAtoms'

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://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fpull%2F719&data=04%7C01%7C%7C7880de59c1b5411f53b608d8d6a88ada%7C1a5fb97de8d349e2b05992746ee77d81%7C1%7C0%7C637495367174663069%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=hfFXclIzJWmU7DYB5iVZDEK41ZXtylU0w96K3mvzjS0%3D&reserved=0

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
> 
> 
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--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.bccms.uni-bremen.de%2Fcms%2Fpeople%2Fb-aradi%2F&data=04%7C01%7C%7C7880de59c1b5411f53b608d8d6a88ada%7C1a5fb97de8d349e2b05992746ee77d81%7C1%7C0%7C637495367174663069%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=KrSEWtwg%2BmDacVNPoj1%2BSdgAUg1%2F%2BkQIeCO%2BzftIfew%3D&reserved=0