The Quest for the Best Nonpolarizable Water Model From the Adaptive Force Matching Method
The Quest for the Best Nonpolarizable Water Model From the Adaptive Force Matching Method
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DOI：
10.1002/jcc.21634
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发表时间：
2011-02-01
影响因子：
3
通讯作者：
Wang, Feng
中科院分区：
文献类型：
--
作者：
Akin-Ojo, Omololu;Wang, Feng
最近推出的自适应力匹配（AFM）方法被用来开发一个显着改善的成对nonpolarizable水的潜力。一个刚性版本的潜在的生物模拟，使更大的时间步长。在这项工作中，它表明，AFM方法可以用来系统地评估每个功能项的重要性，在建设的力场。对于一个水的潜力，它是建立一个单一的离原子的电荷中心（M）在水平面优于两个平面外的电荷网站复制分子间的力量。在这项工作中开发的四个网站成对nonpolarizable力场的竞争对手的一些最复杂的可极化模型在再现准确的从头算力。力场被参数化，以在0至40摄氏度的温度范围内表现最佳。用柔、刚力场计算的平衡特性和动力学特性与实验结果吻合较好。对于柔性模型，当进行路径积分模拟时，一致性提高。这些力场以非常低的计算成本提供高质量的结果，因此非常适合原子尺度的生物模拟。AFM方法提供了一种选择力场表达式中重要项的机制，并且是在凝聚相中产生精确力场的非常有前途的工具。(C)2010 Wiley Periodicals，Inc. J Comput Chem 32：453-462，2011
The recently introduced adaptive force matching (AFM) method is used to develop a significantly improved pair-wise nonpolarizable potential for water. A rigid version of the potential is also presented to enable larger time steps for biological simulations. In this work, it is demonstrated that the AFM method can be used to systematically assess the importance of each functional term during the construction of a force field. For a water potential, it is established that a single off-atom charge center (M) in the plane of water outperforms two out-of-plane charge sites for reproducing intermolecular forces. The four-site pair-wise nonpolarizable force field developed in this work rivals some of the most sophisticated polarizable models in terms of reproducing accurate ab initio forces. The force fields are parameterized to perform best in the temperature range from 0 to 40 degrees C. Equilibrium and dynamical properties calculated with the flexible and rigid force fields are in good agreement with experimental results. For the flexible model, the agreement improves when path integral simulation is performed. These force fields provide high-quality results at a very low computational cost and are thus well suited to atomistic scale biological simulations. The AFM method provides a mechanism for selecting important terms in force field expressions and is a very promising tool for producing accurate force fields in condensed phases. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 453-462, 2011