Devereux Mike, Gresh Nohad, Piquemal Jean-Philip, Meuwly Markus
Department of Chemistry, University of Basel, Klingelbergstr, 80, CH 4056, Switzerland.
J Comput Chem. 2014 Aug 5;35(21):1577-91. doi: 10.1002/jcc.23661.
A supervised, semiautomated approach to force field parameter fitting is described and applied to the SIBFA polarizable force field. The I-NoLLS interactive, nonlinear least squares fitting program is used as an engine for parameter refinement while keeping parameter values within a physical range. Interactive fitting is shown to avoid many of the stability problems that frequently afflict highly correlated, nonlinear fitting problems occurring in force field parametrizations. The method is used to obtain parameters for the H2O, formamide, and imidazole molecular fragments and their complexes with the Mg(2+) cation. Reference data obtained from ab initio calculations using an auc-cc-pVTZ basis set exploit advances in modern computer hardware to provide a more accurate parametrization of SIBFA than has previously been available.
描述了一种用于力场参数拟合的有监督的半自动方法，并将其应用于SIBFA可极化力场。I-NoLLS交互式非线性最小二乘拟合程序被用作参数优化的引擎，同时将参数值保持在物理范围内。结果表明，交互式拟合避免了许多经常困扰力场参数化中高度相关的非线性拟合问题的稳定性问题。该方法用于获得H2O、甲酰胺和咪唑分子片段及其与Mg(2+)阳离子络合物的参数。使用auc-cc-pVTZ基组从头算计算获得的参考数据利用了现代计算机硬件的进步，从而提供了比以前更精确的SIBFA参数化。
