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首页> 外文期刊>The Journal of Chemical Physics >Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
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Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

机译：通过基于密度泛函理论的分子动力学模拟拟合属性以参数化刚性水力场

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摘要

In the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows to improve the matching procedure by first optimizing the weighting exponents present in the objective function. A new gauge for unambiguously evaluating the quality of the fit has been introduced; it is based on the root mean square difference of the distributions of target properties between reference data and fitted potentials. Four rigid water models have been parameterized; the matching procedure has been used to assess the role of the ghost atom in TIP4P-like models and of electrostatic damping. In the former case, burying the negative charge inside the molecule allows to fit better the torques. In the latter, since short-range interactions are damped, a better fit of the forces is obtained. Overall, the best performing model is the one with a ghost atom and with electrostatic damping. The approach shown in this paper is of general validity and could be applied to any matching algorithm and to any level of coarse graining, also for non-rigid molecules.
机译：为了寻求粗粒度的电势和新的水模型，我们提出了一种力匹配技术的扩展，可以对刚性水的全原子力场进行参数化。本文介绍的方法可以通过首先优化目标函数中存在的加权指数来改善匹配过程。引入了一种用于明确评估拟合质量的新量规;它基于参考数据和拟合电势之间目标特性分布的均方根差。参数化了四个刚性水模型;匹配程序已用于评估鬼原子在类似TIP4P的模型和静电阻尼中的作用。在前一种情况下，将负电荷掩埋在分子内部可以更好地适应扭矩。在后者中，由于阻尼了短程相互作用，因此可以更好地匹配力。总的来说，性能最好的模型是带有鬼原子和静电阻尼的模型。本文显示的方法具有普遍有效性，可以应用于任何匹配算法和任何级别的粗粒度，也适用于非刚性分子。

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