Pitfall in Free‐Energy Simulations on Simplest Systems

  title={Pitfall in Free‐Energy Simulations on Simplest Systems},
  author={K. Y. Wong and Yuqing Xu and L. Xu},
  • K. Y. Wong, Yuqing Xu, L. Xu
  • Published 2017
  • Mathematics
  • Free-energy simulation (FES) is widely used in science and engineering. Unconstrained FES (UFES, e. g., umbrella sampling with histogram binning) and constrained FES (CFES, e. g., blue-moon sampling with mean-force/thermodynamic integration) are two different types of FES. People prefer UFES to CFES, e. g., people correct constrained free-energy profile (CFEP) to unconstrained FEP (UFEP), not the other way around. But remarkably, herein we show for a 1D free body subject to zero force, from an… CONTINUE READING

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