An efficient calculation scheme for obtaining free energy surfaces (FESs) in chemical or biological systems from multiple metadynamics (metaD) simulations was developed. In this study, the biased probability distributions of the collective variables and other degrees of freedom were separately calculated, in multiple short-time metaD simulations using the reweighting method. The corresponding equilibrium probability distribution was finally constructed using the weighted histogram analysis method (WHAM). This method was applied for the conformational transitions of alanine dipeptide in the gas phase as an illustrative application. The results confirmed that this method was feasible for efficiently generating the converged FES.

开发了一种有效的计算方案，用于从多个元动力学（metaD）模拟中获得化学或生物系统中的自由能表面（FES）。在这项研究中，使用重加权方法在多个短时间metaD模拟中，分别计算了集体变量和其他自由度的偏差概率分布。最终，使用加权直方图分析方法（WHAM）构建了相应的平衡概率分布。该方法用于气相中丙氨酸二肽的构象转变，作为说明性应用。结果证实该方法对于有效地产生收敛的FES是可行的。