GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces

We have developed a software package based on a genetic algorithm that fits an analytic function to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field parameterizations and fittings of specific reaction parameters (SRP) for semiempirical Hamiltonians. The present tool may be applied to a wide range of fitting problems, though it has been especially designed to significantly reduce the hard work involved in the development of potential energy surfaces for complex systems. For this purpose, it has been equipped with several programs to help the user in the preparation of the input files. We showcase the application of the computational tool to several chemical-relevant problems: force-field parameterization, with emphasis in nonbonded energy terms or intermolecular potentials, derivation of SRP for semiempirical Hamiltonians, and fittings of generic analytical functions.

本团队研发了一套基于遗传算法的软件包，旨在将解析函数适配于给定的数据点集。该代码被命名为GAFit，并与CHARMM及MOPAC程序进行接口集成，以便于推动力场参数化以及针对半经验哈密顿量特定反应参数（SRP）的拟合。本工具适用于广泛的拟合问题，尤其是经过特别设计，旨在显著降低构建复杂系统势能表面所需付出的艰辛劳动。为此，它配备了一系列程序，以辅助用户准备输入文件。本工具在多个与化学相关的问题中的应用得到了展示，包括力场参数化（尤其关注非键能项或分子间势），半经验哈密顿量的SRP推导，以及通用解析函数的拟合。