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

[Bálint Aradi]

Dear Paul,

> 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?

Yes indeed. The ! (NOT) operator defines exceptions, so if you set

MovedAtoms = !13:40

then all atoms atoms would be moved, apart those within the interval 
[13, 40]. Also more complicated scenarios are possible with the new 
syntax. You can select any subset of the atoms, which can be be 
expressed with the help of ranges, atom type names and the logical 
operators NOT, AND and OR).

The change with the new syntax had been merged to the main branch, so it 
will be part of Release 21.1 (expected around end of April). You should 
consider then to upgrade to the new version. In case, 
compilation/installation is an issue, we will provide precompiled 
version via Conda.

Best regards,

Bálint

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


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