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) The distribution of 500 initial conformations along the R g axis. There are 394 trajectories starting from the globular state, and 106 trajectories from hairpin state. (b) The blue line is the original distribution. The red line is the weighted distribution. Green points are weights of all trajectories. (c) The projection of { G i } to the second and third eigenvectors of H . |
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