Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy
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DOI：
10.1063/1.4901304
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发表时间：
2014-11-14
影响因子：
4.4
通讯作者：
Mennucci, Benedetta
中科院分区：
文献类型：
--
作者：
Lipparini, Filippo;Scalmani, Giovanni;Mennucci, Benedetta
我们根据最近开发的ddCOSMO范式介绍了类导体筛选模型的一般理论和实现。详细讨论了在不同理论水平上应用ddCOSMO所需的各种量，包括量子力学描述，特别关注如何计算评估ddCOSMO溶剂化能及其衍生物所需的积分。ddCOSMO计算的整体计算成本，然后分析和分解的各个步骤：不同的相对权重的贡献，然后讨论了ddCOSMO和最快的可用替代离散化的COSMO方程。最后，缩放的成本的各个步骤相对于溶质的大小进行了分析和讨论，显示如何ddCOSMO打开显着的新的可能性时，廉价或混合分子力学/量子力学方法来描述溶质。(C)2014 AIP Publishing LLC.
We present the general theory and implementation of the Conductor-like Screening Model according to the recently developed ddCOSMO paradigm. The various quantities needed to apply ddCOSMO at different levels of theory, including quantum mechanical descriptions, are discussed in detail, with a particular focus on how to compute the integrals needed to evaluate the ddCOSMO solvation energy and its derivatives. The overall computational cost of a ddCOSMO computation is then analyzed and decomposed in the various steps: the different relative weights of such contributions are then discussed for both ddCOSMO and the fastest available alternative discretization to the COSMO equations. Finally, the scaling of the cost of the various steps with respect to the size of the solute is analyzed and discussed, showing how ddCOSMO opens significantly new possibilities when cheap or hybrid molecular mechanics/quantum mechanics methods are used to describe the solute. (C) 2014 AIP Publishing LLC.