Cole Jason C, Groom Colin R, Korb Oliver, McCabe Patrick, Shields Gregory P
Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.
J Chem Inf Model. 2016 Apr 25;56(4):652-61. doi: 10.1021/acs.jcim.5b00712. Epub 2016 Mar 30.
This paper describes a novel way to use the structural information contained in the Cambridge Structural Database (CSD) to drive geometry optimization of organic molecules. We describe how CSD structural information is transformed into objective functions for gradient-based optimization to provide good quality geometries for a large variety of organic molecules. Performance is assessed by minimizing different sets of organic molecules reporting RMSD movements for bond lengths, valence angles, torsion angles, and heavy atom positions.
本文描述了一种利用剑桥结构数据库（CSD）中包含的结构信息来驱动有机分子几何优化的新方法。我们描述了如何将CSD结构信息转化为基于梯度优化的目标函数，以为各种有机分子提供高质量的几何结构。通过最小化不同组的有机分子来评估性能，这些分子报告键长、价键角、扭转角和重原子位置的均方根偏差（RMSD）变化。
