标准力场的新角度：处理原子级各向异性的一般方法
New angles on standard force fields: towards a general approach for treating atomic-level anisotropy
摘要：
几乎所有的标准力场都采用“球和”近似，它纯粹根据原子间的距离来模拟分子间的相互作用。尽管如此，分子中的原子可以具有显著的非球形形状，导致具有强取向依赖性的原子间相互作用能。忽略这种“原子级各向异性”会导致预测相互作用能的重大错误。在这里，我们提出了一个简单的，可转移的，计算效率高的模型（MASTIFF），从而原子水平的取向依赖性可以纳入从头算分子间力场。MASTIFF包括各向异性交换排斥，电荷渗透和分散效应，以及各向异性长程（多极）静电的标准处理。为了验证我们的方法，我们基准MASTIFF对各种总和的领域模型在一个大的图书馆小有机分子之间的分子间相互作用。MASTIFF在高级电子结构理论和实验方面都达到了定量准确性，从而显示出作为“下一代”力场开发基础的前景。
英文摘要：
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly non-spherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this 'atomic-level anisotropy' can lead to significant errors in predicting interaction energies. Herein we propose a simple, transferable, and computationally-efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmark MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for 'next-generation' force field development.
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