Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems

• Published in: Physical chemistry chemical physics : PCCP Vol. 22; no. 32; pp. 17987 - 17998
• Main Author: Yang, Zeng-hui
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 24.08.2020
• Subjects: Adaptive systems; Algorithms; Buffers; Charge density; Computer simulation; Covalence; Covalent bonds; Fragments; Mathematical analysis; Methods; Partitioning; Potential energy; Quantum mechanics; Wave functions

Quantum mechanics/molecular mechanics (QM/MM) is the method of choice for atomistic simulations of large systems that can be partitioned into active and environmental regions. Adaptive-partitioning (AP) methods extend the applicability of QM/MM, allowing active regions to change during the simulatio...