Multigraining: An algorithm for simultaneous fine-grained and coarse-grained simulation of molecular systems
Multigraining: An algorithm for simultaneous fine-grained and coarse-grained simulation of molecular systems
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DOI：
10.1063/1.2187488
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发表时间：
2006-04-21
影响因子：
4.4
通讯作者：
van Gunsteren, WF
中科院分区：
文献类型：
--
作者：
Christen, M;van Gunsteren, WF
提出了一种联合收割机细粒度和粗粒度仿真相结合的方法。粗粒颗粒被描述为由下层细粒颗粒限定的虚拟颗粒，粗粒颗粒被描述为由下层细粒颗粒限定的虚拟颗粒。这两个晶粒级对粒子间相互作用的贡献由晶粒级参数λ指定。设置lambda=0会产生完全细粒度的模拟，而lambda=1会产生由粗粒度势能面控制的模拟，其中粗粒度势能面对保持细粒度共价键合粒子在一起的贡献很小。在不同的λ值的模拟可以耦合使用复制交换分子动力学方法，以实现在细粒度的水平增强采样。(c)2006年，美国物理学会。
A method to combine fine-grained and coarse-grained simulations is presented. The coarse-grained particles are described as virtual particles defined by the underlying fine-grained particles are described as virtual particles defined by the underlying fine-grained particles. The contribution of the two grain levels to the interaction between particles is specified by a grain-level parameter lambda. Setting lambda=0 results in a completely fine-grained simulation, whereas lambda=1 yields a simulation governed by the coarse-grained potential energy surface with small contributions to keep the fine-grained covalently bound particles together. Simulations at different lambda values may be coupled using the replica-exchange molecular dynamics method to achieve enhanced sampling at the fine-grained level. (c) 2006 American Institute of Physics.