Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, University of Chicago, 5735 S. Ellis Ave., Chicago, Illinois 60637, USA.
J Chem Phys. 2013 Sep 28;139(12):121906. doi: 10.1063/1.4811667.
An iterative coarse-graining method is developed for systematically converting an atomistic force field to a model at lower resolution that is able to accurately reproduce the distribution functions defined in the coarse-grained potential. The method starts from the multiscale coarse-graining (MS-CG) approach, and it iteratively refines the distribution functions using repeated applications of the MS-CG algorithm. It is justified on the basis of the force matching normal equation, which can be considered a discrete form of the Yvon-Born-Green equation in liquid state theory. Numerical results for molecular systems involving pairwise nonbonded and three-body bonded interactions are obtained, and comparison with other approaches in literature is provided.
一种迭代粗粒化方法被开发出来，用于系统地将原子力场转换为较低分辨率的模型，该模型能够准确地再现粗粒化势中定义的分布函数。该方法从多尺度粗粒化（MS-CG）方法开始，通过重复应用 MS-CG 算法来迭代地细化分布函数。它是基于力匹配正规方程的，该方程可以被认为是液体状态理论中 Yvon-Born-Green 方程的离散形式。获得了涉及非键对相互作用和三体键相互作用的分子系统的数值结果，并与文献中的其他方法进行了比较。
