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Metadynamics keyword "atoms" is not recognized
Describe the bug Metadynamics keyword "atoms" is not recognized. This is supposed to apply the RMSD bias to only a selection of atoms
To Reproduce Steps to reproduce the behaviour:
- Run a calculation with the input file containing:
$metadyn
atoms=1-3
$end
- Output file says:
[WARNING] Please study the warnings concerning your input carefully
-3- set_metadyn: the key 'atoms' is not recognized by metadyn
It does not support such keyword. See the list of possible keywords here:
https://github.com/grimme-lab/xtb/blob/f02873e4dc4a3070f355eaf9db37e90a8a0123c4/src/set_module.f90#L2526-L2553
@toxtran , thanks. but it's listed on the documentation:
https://xtb-docs.readthedocs.io/en/latest/mtd.html
Haha. That's funny. Definitely, it is a bug.