The construction of general basis functions in reweighting ensemble dynamics simulations: Reproduce equilibrium distribution in complex systems from multiple short simulation trajectories
Zhang Chuan-Biao, Li Ming, Zhou Xin†
The construction of general basis functions in reweighting ensemble dynamics simulations: Reproduce equilibrium distribution in complex systems from multiple short simulation trajectories |
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Zhang Chuan-Biao, Li Ming, Zhou Xin†
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| (a) Free energy surface on R g– D ee plane, this plane can divide into three parts corresponding to three metastable states. (b) The error of reconstruct distributions of three methods. Horizontal axis is the index of three states. Vertical axis is the deviation of reconstruct distributions from the reference distribution. |
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