Tethered optimization

[eneas77]

Hi,

After carefully reading the docs, I can´t find if xtb (in any level of theory) ccould impose a distance shift based optimization. I´m referring a tethered minimization, like "I´d like that the maximum displacement of atoms from their initial coordinates is x Amstrongs, not referring to displacements along bonds but in any direction".

Is that possible in xtb?

Thank you,

E77

[awvwgk]

Constraints between any atom pair are possible over the current constrain keyword, they don't have to be bonded.

[eneas77]

Thanks, but I'm refering to a 'tethered minimization', i.e. each imdividual atom could displace a maximum displacement of x Amstrongs. This displacement is in a spherical region from the original atom position, it's not between atom pairs.

E77