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1. When using cp2k for cineb, does the parameter num_replicas, which controls the number of insertion points, include the initial state and the final state? So why are the points for not optimizing the initial and final states clearly set (optimize_end_points. Q (f)= 0.000e+00 g (s)= 0.000e+00 de. Forum homepage Theoretical and computational chemistry (theoretical and computational chemistry) Quantum chemistry (quantum chemistry) Help The free energy barrier calculated is negative Return to list return views:6604|Reply.
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