[CP2K-user] [CP2K:20028] charge compensation without PBC in gas phase

[Emma Rossi]

Dear developers and users,

I would like to run an AIMD simulation in gas phase for a -4 charged small
molecule.

I specified the net charge of the system, removed PBC for the box and set
the Poisson solver in the WAVELET option without PBC. I tried using cubic
boxes with side length of 16A and then 40 A. In both cases the molecule
breaks since the negative moieties split apart.

Is the uniform background applied automatically in such conditions?
Do you know any successful simulation setting to approach the problem?

Thank you in advance for your feedback.

Best regards,
Emma Rossi

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