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) The projection of { G i } to the second, fourth, and sixth eigenvectors of H , the color of points corresponding to the eighth eigenvectors of H . (c) In the two-dimensional space ( m , q̄ ), the trajectories can be clustered into nine states, one paramagnetic state and eight ferromagnetic states. (d) The samples in eight ferromagnetic states are expressed through a radar graph: the blue line is calculated from the simulation data, while the red dash line is the reference value. (e) The samples distribution (blue triangles), reconstructed distribution (red triangles), and reference distribution (black line). |
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