The Importance of Sampling for Analyzing Chemistry

Sampling Two-water Three-water Four-water 

This steep wire-length dependence is in striking contrast with the more rigorous PMF calculations of the same proton transfer process [14, 102], In the PMF calculations, a collective coordinate [103] is used to monitor the progress of the proton transfer without enforcing specific sequence of events involving individual protons along the wire the use of a collective coordinate is important because this allows 

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