Izvekov Sergei, Voth Gregory A
Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112-0850, USA.
J Phys Chem B. 2005 Apr 14;109(14):6573-86. doi: 10.1021/jp0456685.
A recently developed force-matching method for obtaining effective force fields for condensed matter systems from ab initio molecular dynamics (MD) simulations has been applied to fit a simple nonpolarizable two-site pairwise force field for liquid hydrogen fluoride. The ab initio MD in this case was a Car-Parrinello (CP) MD simulation of 64 HF molecules at nearly ambient conditions within the Becke-Lee-Yang-Parr approximation to the electronic density functional theory. The force-matching procedure included a fit of short-ranged nonbonded forces, bonded forces, and atomic partial charges. The performance of the force-match potential was examined for the gas-phase dimer and for the liquid phase at various temperatures. The model was able to reproduce correctly the bent structure and energetics of the gas-phase dimer, while the results for the structural properties, self-diffusion, vibrational spectra, density, and thermodynamic properties of liquid HF were compared to both experiment and the CP MD simulation. The force-matching model performs well in reproducing nearly all of the liquid properties as well as the aggregation behavior at different temperatures. The model is computationally cheap and compares favorably to many more computationally expensive potential energy functions for liquid HF.
一种最近开发的用于从从头算分子动力学（MD）模拟中获取凝聚态物质系统有效力场的力匹配方法，已被应用于拟合液态氟化氢的一种简单的非极化双位点成对力场。在这种情况下，从头算MD是在近环境条件下，对64个HF分子进行的Car-Parrinello（CP）MD模拟，采用了Becke-Lee-Yang-Parr近似的电子密度泛函理论。力匹配过程包括对短程非键合力、键合力和原子部分电荷的拟合。研究了力匹配势在气相二聚体和不同温度下液相中的性能。该模型能够正确再现气相二聚体的弯曲结构和能量，同时将液态HF的结构性质、自扩散、振动光谱、密度和热力学性质的结果与实验以及CP MD模拟进行了比较。力匹配模型在再现几乎所有液态性质以及不同温度下的聚集行为方面表现良好。该模型计算成本低，与许多计算成本更高的液态HF势能函数相比具有优势。
