Regarding the issue of partial atomic fixation in the use of i-pi.

[ke Lin]

Dear users,

Recently, while working with i-pi+lammps, i found that the command to add fixed atoms in the in file of lammps doesn't work. Should more Settings be used in ipi.xml?

[Michele Ceriotti]

The dynamics is 100% controlled by i-PI so you have to use the <fixatoms> flag in the i-PI xml, in the <motion> section cf https://docs.ipi-code.org/input-tags.html

Best

Michele