FMO Interfaced with Molecular Dynamics Simulation
FMO Interfaced with Molecular Dynamics Simulation
复制标题
DOI：
10.1007/978-981-15-9235-5_19
复制
发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Y. Komeiji;Takeshi Ishikawa
中科院分区：
文献类型：
--
作者：
Y. Komeiji;Takeshi Ishikawa
介绍了联合收割机和MD的三种组合方式：FMO-MD、FMO-QM/MM-MD和MM-MD/FMO。FMO-MD是一种从头算MD，其中力由FMO实时更新。FMO-QM/MM-MD是一种QM/MM-MD方法，其中QM部分由FMO计算。MM-MD/FMO是对MM-MD生成的分子构型进行FMO计算的模拟方案。这些方法的方法和应用进行了描述和比较。
Three ways to combine FMO and MD are described: FMO-MD, FMO-QM/MM-MD, and MM-MD/FMO. FMO-MD is an ab initio MD in which force is updated on-the-fly by FMO. FMO-QM/MM-MD is a QM/MM-MD method in which the QM part is calculated by FMO. MM-MD/FMO is a simulation protocol in which FMO calculation is performed for molecular configurations generated by MM-MD. The methodology and application of these methods are described and compared.