Deriving effective mesoscale potentials from atomistic simulations
Deriving effective mesoscale potentials from atomistic simulations
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DOI：
10.1002/jcc.10307
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发表时间：
2003-10-01
影响因子：
3
通讯作者：
Müller-Plathe, F
中科院分区：
文献类型：
--
作者：
Reith, D;Pütz, M;Müller-Plathe, F
我们演示了如何从简单的液体系统开发的分布函数的潜在反演的迭代方法可以推广到聚合物系统。它利用由一个猜测的势产生的分布函数与真实分布函数之间的平均力势的差异来逐步改进有效势。优化算法是非常强大的：收敛达到每一个试验函数在几次迭代。作为一个广泛的测试案例，我们粗粒度的原子的全原子模型的聚异戊二烯（PI）使用13：1减少的自由度。对PI溶液以及PI熔体进行该程序。所得力场的比较。他们证明，这是不可能使用一个单一的力场不同的浓度制度。(C)2003 Wiley Periodicals，Inc.
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the distribution functions generated from a guessed potential and the true distribution functions to improve the effective potential successively. The optimization algorithm is very powerful: convergence is reached for every trial function in few iterations. As an extensive test case we coarse-grained an atomistic all-atom model of polyisoprene (PI) using a 13:1 reduction of the degrees of freedom. This procedure was performed for PI solutions as well as for a PI melt. Comparisons of the obtained force fields are drawn. They prove that it is not possible to use a single force field for different concentration regimes. (C) 2003 Wiley Periodicals, Inc.