An Algorithm for Adaptive QC/MM Simulations
An Algorithm for Adaptive QC/MM Simulations
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DOI：
10.1021/acs.jctc.7b00099
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发表时间：
2017-05-01
影响因子：
5.5
通讯作者：
Field, Martin J.
中科院分区：
文献类型：
--
作者：
Field, Martin J.
提出了一种用于模拟具有量子化学(QC)和分子力学(MM)混合势的分子体系的算法，该算法允许在QC和MM区之间自适应地划分体系中的原子。与现有方法相比，该算法每次能量计算只需要一次QC/MM体系的QC计算，并且具有一致的能量和力，这使得它适合于微正则系综内的几何优化和分子动力学计算，以及其他类型的模拟。本文描述了该算法及其实现，给出了半经验和密度泛函理论QC/MM势的一些简单测试案例，并讨论了未来的工作展望。
An algorithm is proposed for the simulation of molecular systems with hybrid quantum chemical (QC) and molecular mechanical (MM) potentials that permits the adaptive partitioning of the atoms in the system between QC and MM regions. In contrast to existing methods, the algorithm requires only a single QC calculation of the QC/MM system per energy calculation and yet has consistent energy and forces, which makes it suitable for geometry optimizations and molecular dynamics calculations within the microcanonical ensemble, in addition to other types of simulation. This article describes the algorithm and its implementation, presents some simple test cases with both semiempirical and density functional theory QC/MM potentials, and discusses perspectives for future work.