Some basic problems about aimd with cp2k

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Jing Hu

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Oct 24, 2021, 5:03:01 AM10/24/21

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Dear CP2K users

I would like to perform a chemical reaction simulation with aimd method in cp2k. I was using water box as explicit solvent. The box contains two reactant molecules and about 70 water molecules in a cubic box, the temperature was set at 300K.

However, as aimd was running, I observed that the water molecules broke up and some of the atoms ran out of the box.

My question is whether this phenomenum (molecules breaking up) is normal and how to prevent the atoms from running out of the box.