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Optimization of Intermolecular Interaction Potential Energy Parameters for Monte-Carlo and Molecular Dynamics Simulations

机译：蒙特卡洛分子间相互作用势能参数的优化和分子动力学模拟

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Derivation of high-quality intermolecular potentials for molecular dynamics (MD) and Monte Carlo (MC) simulations is crucial for efficient modeling of molecular systems. Despite their overall complexity, the interactions potentials have often been derived in a semiem-pirical manner, though in certain cases, also ab initio techniques have been involved in their construction. In the present study, we aim to construct optimized intermolecular interaction potentials to be used for MD and MC simulations of pure molecular liquids and their mixtures. We have focused on one of the simplest forms of the potentials, namely the Lennard-Jones (LJ) + Coulomb electrostatic terms. Interaction between each pair of atoms in the molecular liquids has thus been characterized by the LJ parameters + atomic charges. The optimization has been performed by genetic algorithms. An in-depth analysis of the performances of both the standard, widely used (i.e. non-optimized), and the optimized interaction potentials was carried out. This analysis was carried out from various aspects related to their performances.
机译：分子动力学（MD）和蒙特卡洛（MC）模拟的高质量分子间电势的推导对于分子系统的有效建模至关重要。尽管它们的整体复杂性，但它们的相互作用潜力通常是以半经验的方式得出的，尽管在某些情况下，从头算技术也涉及其构造。在本研究中，我们旨在构建优化的分子间相互作用势，以用于纯分子液体及其混合物的MD和MC模拟。我们将重点放在势能的最简单形式之一上，即Lennard-Jones（LJ）+库仑静电项。因此，分子液体中每对原子之间的相互作用已通过LJ参数+原子电荷来表征。优化是通过遗传算法完成的。对广泛使用的标准（即未优化）和优化的交互电位的性能进行了深入分析。该分析是从与它们的性能相关的各个方面进行的。

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