Weighted histogram analysis method for multiple short-time metadynamics simulations

Chemical Physics Letters(2020)

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摘要
•Post-processing method for efficiently obtaining free energy surfaces is proposed.•Biased histograms in short-time metadynamics simulations are merged for convergence.•Weighted histogram analysis method is utilized for the statistical average.•Application to a small peptide demonstrates the efficiency of the present method.•The present method is feasible for massive parallel computational environments.
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