[CP2K-user] [CP2K:13252] Re: AD_LANGEVIN thermostat for QM/MM with fixed_atoms

[Noam Bernstein]

It’s quite possible that AD_LANGEVIN doesn’t handle constrained atoms
correctly. I certainly didn’t have them in mind when I coded it up. Can you
confirm that it works OK with REGION GLOBAL if there are no fixed atoms?

    Noam
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