Brorsen Kurt R, Minezawa Noriyuki, Xu Feng, Windus Theresa L, Gordon Mark S
Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
J Chem Theory Comput. 2012 Dec 11;8(12):5008-12. doi: 10.1021/ct3007869. Epub 2012 Oct 23.
Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary conditions is performed on liquid water using the analytic energy gradient, the electrostatic potential point charge approximation, and the electrostatic dimer approximation. Compared to previous FMO-MD simulations of water that used an approximate energy gradient, inclusion of the response terms to provide a fully analytic energy gradient results in better energy conservation in the NVE ensemble for liquid water. An FMO-MD simulation that includes the fully analytic energy gradient and two body corrections (FMO2) gives improved energy conservation compared with a previously calculated FMO-MD simulation with an approximate energy gradient and including up to three body corrections (FMO3).
采用解析能量梯度、静电势点电荷近似和静电二聚体近似，对液态水进行了具有周期性边界条件的片段分子轨道分子动力学（FMO-MD）模拟。与之前使用近似能量梯度的水的FMO-MD模拟相比，包含响应项以提供完全解析的能量梯度，使得液态水在NVE系综中的能量守恒性更好。与之前计算的具有近似能量梯度且包含三体修正（FMO3）的FMO-MD模拟相比，包含完全解析能量梯度和二体修正（FMO2）的FMO-MD模拟在能量守恒方面有了改进。
