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 eigenvalues of H . (b) There are 394 trajectories starting from the globular state, and 35 trajectories from the hairpin state. After 100 ns simulation, the distribution is far from equilibrium (blue line), green points are weights of trajectories, and the reconstructed free energy profile (red line) closely matches the reference value (black line). |
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