Conditional reversible work method for molecular coarse graining applications
Conditional reversible work method for molecular coarse graining applications
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DOI：
10.1039/c0cp02888f
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
van der Vegt, Nico F. A.
中科院分区：
文献类型：
--
作者：
Brini, Emiliano;Marcon, Valentina;van der Vegt, Nico F. A.
复杂流体的系统粗粒度模型通常缺乏化学和热力学可转移性。改善可转移性的努力需要开发具有明确物理意义的有效潜力。在本文中，我们引入了条件可逆功（CRW）势，描述了粗粒度模型在对水平上的非键相互作用。用于获得这些电位的方法易于实现，可以很容易地扩展到计算隐式溶剂电位中的水合作用贡献，并且易于自动化。作为该方法的第一个例子，我们给出了己烷和甲苯的3位模型的CRW势。研究了用这些势得到的液相密度的温度转移性，并与用迭代玻尔兹曼反演法得到的有效势进行了比较。
Systematically coarse grained models for complex fluids usually lack chemical and thermodynamic transferability. Efforts to improve transferability require the development of effective potentials with unequivocal physical significance. In this paper, we introduce conditional reversible work (CRW) potentials that describe nonbonded interactions in coarse grained models at the pair level. The method used to obtain these potentials is straightforward to implement, can be readily extended to compute hydration contributions in implicit-solvent potentials, and is easy to automize. As a first illustration of the method, we present CRW potentials for 3-site models of hexane and toluene. The temperature-transferability of the liquid phase density obtained with these potentials has been investigated, and a comparison has been made with effective potentials obtained by the iterative Boltzmann inversion method.