Hadley Kevin R, McCabe Clare
National Institute of Aerospace, Hampton, VA, 23666.
Mol Simul. 2012 Jul;38(8-9):671-681. doi: 10.1080/08927022.2012.671942. Epub 2012 Jul 4.
Coarse-grained (CG) models have proven to be very effective tools in the study of phenomena or systems that involve large time- and length-scales. By decreasing the degrees of freedom in the system and using softer interactions than seen in atomistic models, larger timesteps can be used and much longer simulation times can be studied. CG simulations are widely used to study systems of biological importance that are beyond the reach of atomistic simulation, necessitating a computationally efficient and accurate CG model for water. In this review, we discuss the methods used for developing CG water models and the relative advantages and disadvantages of the resulting models. In general, CG water models differ with regards to how many waters each CG group or bead represents, whether analytical or tabular potentials have been used to describe the interactions, and how the model incorporates electrostatic interactions. Finally, how the models are parameterized depends on their application, so, while some are fitted to experimental properties such as surface tension and density, others are fitted to radial distribution functions extracted from atomistic simulations.
粗粒度（CG）模型已被证明是研究涉及大时间和长度尺度的现象或系统的非常有效的工具。通过减少系统中的自由度并使用比原子模型中更柔和的相互作用，可以使用更大的时间步长并研究更长的模拟时间。CG模拟被广泛用于研究原子模拟无法触及的具有生物学重要性的系统，因此需要一个计算高效且准确的水的CG模型。在这篇综述中，我们讨论了用于开发CG水模型的方法以及所得模型的相对优缺点。一般来说，CG水模型在每个CG组或珠子代表多少个水分子、是否使用解析势或表格势来描述相互作用以及模型如何纳入静电相互作用方面存在差异。最后，模型的参数化方式取决于其应用，因此，虽然一些模型是根据表面张力和密度等实验性质进行拟合的，但其他模型是根据从原子模拟中提取的径向分布函数进行拟合的。
