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 two-dimension-four-state potential energy surface. (b) Splitting conformational surface into 10 × 10 grid. (c) The first ten eigenvalues of the H matrix. (d) 600 colored dots are trajectory weights of the 600 trajectories. (e) Reconstructed distribution (green bar), original distribution (blue bar) and theoretical value (dash line). (f) The projection of { G i } to the second, third, and fourth eigenvectors of H . |
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