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Metadynamics keyword "atoms" is not recognized

Open selimsami opened this issue 10 months ago • 3 comments

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:

  1. Run a calculation with the input file containing:
$metadyn
   atoms=1-3
$end
  1. Output file says:
[WARNING] Please study the warnings concerning your input carefully
-3- set_metadyn: the key 'atoms' is not recognized by metadyn

selimsami avatar Apr 07 '25 23:04 selimsami

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 avatar Apr 09 '25 04:04 toxtran

@toxtran , thanks. but it's listed on the documentation:

https://xtb-docs.readthedocs.io/en/latest/mtd.html

selim-genesis avatar Apr 09 '25 18:04 selim-genesis

Haha. That's funny. Definitely, it is a bug.

foxtran avatar Apr 10 '25 06:04 foxtran