You're going to have to open the trajectory in VMD and look at what is happening to the QM atoms. You are seeing vlimit (velocity too large) warnings and then a "box too small" error. This typically happens when the QM region "explodes" because there was a bad contact (for example, some hydrogens do not contribute to the LJ potential which can cause a coulomb catastrophe) or incorrect input settings. This will only become apparent to you upon looking at the trajectory.
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Received on Tue Aug 06 2024 - 07:00:02 PDT
