Efficient GPU Enabled QM/MM Calculations: AMBER Coupled with QUICK

The goal of our project is to improve our software cyberinfrastructure for solving important molecular-level problems in catalysis, drug design, energy conversion. Combined quantum mechanical/molecular mechanical (QM/MM) models have enabled significant advances in our understanding of chemical reactivity. The shortcoming of QM/MM models when using ab initio or density functional theory (DFT) methods is the computational expense, which limits QM/MM modeling. The performance of QM methods has been greatly improved over the years through algorithmic and hardware improvements. We describe the enhancements and performance of our open-source multi-GPU enabled Quantum Interaction Computational Kernel (QUICK) QM program, which we have coupled to the AMBER molecular dynamics package to enable high-performance QM/MM simulations in condensed phase under periodic boundary conditions.