Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.
J Chem Phys. 2019 Oct 28;151(16):164115. doi: 10.1063/1.5123498.
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the ensemble average of the bias acting on the system c(t) and can be applied to different variants of metadynamics. Moreover, MFI naturally extends to aggregate information obtained from independent metadynamics simulations, allowing to converge free energy surfaces without the need to sample recrossing events in a single continuous trajectory. We validate MFI against one- and two-dimensional analytical potentials and by computing the conformational free energy landscape of ibuprofen in the bulk of its most common crystal phase.
受热力学积分启发，我们提出了一种通过平均力积分（MFI）从历史相关的有偏模拟中计算时间无关自由能分布的方法。MFI 避免了计算作用在系统 c(t)上的偏置的系综平均值的需要，并且可以应用于不同形式的元动力学。此外，MFI 自然扩展到从独立元动力学模拟中获得的聚合信息，允许在单个连续轨迹中无需采样再穿越事件即可收敛自由能表面。我们通过计算一维和二维分析势以及布洛芬在其最常见晶体相体相中的构象自由能图谱来验证 MFI。
