Can I apply unilateral periodic box condition separately for each molecules?

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

https://xtb-docs.readthedocs.io/

GNU Lesser General Public License v3.0

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Can I apply unilateral periodic box condition separately for each molecules? #1046

Closed OkKakao closed 5 months ago

OkKakao commented 5 months ago

Hi.

I'm trying to get the energy of the air-water interface with alkali halide cluster, so I want to apply unilateral periodic boundary condition along z direction.

How can I apply unilateral pbc exclusivlely on water molecules aside from the cluster?

Thomas3R commented 5 months ago

Hi,

In xtb it is currently not possible to apply periodic boundary conditions exclusively to selected atoms.