QM/MM simulation on HPCs - Introduction, Practicalities and Case Studies

Dr. Corey Taylor (AQEMIA)

2022, November 29th

QM/MM simulations are a practical, multi-scale technique where most of a modelled system is treated at the force-field level and a smaller segment, not adequately described by force-field methods, is treated with a more accurate electronic structure method or potential. In this talk, QM/MM simulations will be briefly introduced and practical considerations for running them on HZDR infrastructure will be illustrated with case studies from published work.