Time-independent free energies from metadynamics via mean force integration
Time-independent free energies from metadynamics via mean force integration
复制标题
DOI：
10.1063/1.5123498
复制
发表时间：
2019-10-28
影响因子：
4.4
通讯作者：
Salvalaglio, Matteo
中科院分区：
文献类型：
--
作者：
Marinova, Veselina;Salvalaglio, Matteo
受热力学积分的启发，我们提出了一种通过平均力积分（MFI）计算与时间无关的自由能分布的方法。MFI避免了计算作用在系统c（t）上的偏差的总体平均的需要，并且可以应用于元自适应的不同变体。此外，MFI自然地扩展到聚合从独立的元自洽模拟获得的信息，允许收敛自由能表面，而不需要在一个连续的轨迹中对重复交叉事件进行采样。我们验证MFI对一维和二维的分析潜力，并通过计算布洛芬在其最常见的晶体相的大部分的构象自由能景观。由AIP Publishing授权出版。
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. Published under license by AIP Publishing.