Vroylandt Hadrien, Monmarché Pierre
Sorbonne Université, Institut des Sciences du Calcul et des Données, ISCD, F-75005 Paris, France.
Sorbonne Université, Laboratoire Jacques-Louis Lions, LJLL, F-75005 Paris, France.
J Chem Phys. 2022 Jun 28;156(24):244105. doi: 10.1063/5.0094566.
Generalized Langevin equations with non-linear forces and position-dependent linear friction memory kernels, such as commonly used to describe the effective dynamics of coarse-grained variables in molecular dynamics, are rigorously derived within the Mori-Zwanzig formalism. A fluctuation-dissipation theorem relating the properties of the noise to the memory kernel is shown. The derivation also yields Volterra-type equations for the kernel, which can be used for a numerical parametrization of the model from all-atom simulations.
具有非线性力和位置依赖线性摩擦记忆核的广义朗之万方程，例如常用于描述分子动力学中粗粒化变量的有效动力学，在 Mori-Zwanzig 形式体系中得到了严格推导。展示了一个将噪声特性与记忆核相关联的涨落耗散定理。该推导还得出了核的 Volterra 型方程，可用于从全原子模拟对模型进行数值参数化。
