I'm trying to run a gas phase cluster calculation in CP2K. I want to create an outside force to constrain water molecules that are in the simulation within a radius of a central ion. I want to create a spherical cell of a given radius 𝜆, fix the ion in the center and then run QMMD with the waters free to do their motion.

Does anyone know how to create a spherical cell for the simulation with no periodic boundary conditions or a better way to impose this clustering constraint 𝜆?

  • $\begingroup$ Could you elaborate on the purpose of the sphere (perhaps by editing the question)? Is this sphere intended just as a way to guide the construction of the initial atomic configuration or is it supposed to play a role during the simulation as well? $\endgroup$ Feb 3 at 20:36
  • $\begingroup$ Hi dtg67, can you try to answer @leopold.talirz's question? Otherwise we might have to close this as an "abandoned" question. $\endgroup$ Feb 19 at 20:25