Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

• DOI: 10.1039/c9cp02593f
• Publication Date: 2019-08-15T05:04:11Z
• Authors: Xiaoliang Pan; Pengfei Li; Junming Ho; Jingzhi Pu; Ye Mei; Yihan Shao
• Keywords: QM/MM; Hamiltonian (control theory); Free energy perturbation; Reaction coordinate; Energy profile

An efficient and accurate reference potential simulation protocol is proposed for producing <italic>ab initio</italic> quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles chemical reactions in a solvent or macromolecular environment.