It seems very weird and unlikely to me that the system would go to the higher energy state 100% of the time
I think vibrational energy is neglected in the first paper, it would be implicitly be accounted for in AIMD. Also, the higer energy state could be the lower free energy state—if the difference is big enough it could go there nearly 100% of the time.
I think vibrational energy is neglected in the first paper, it would be implicitly be accounted for in AIMD. Also, the higer energy state could be the lower free energy state—if the difference is big enough it could go there nearly 100% of the time.