Using Novel Gromacs/CP2K Interface to Perform Multi-scale QM/MM Simulations
Presenter: Dmitry Morozov, Department of Chemistry and Nanoscience Center, University of Jyväskylä, Finland
Talk given in the PC2 Seminar on 27 September 2021
Abstract
Nowadays, computer simulations play an important role in the modern chemistry and biophysics. Simulations of chemical reactions pathways could provide an atomistic insight into many natural and technological processes. To perform such kind of modelling in complex systems, that includes solvent and/or proteins Multi-scale Quantum Mechanics / Molecular Mechanics (QM/MM) approaches are often used. In my talk, I will present newly developed fully integrated QM/MM interface between Gromacs molecular dynamics and CP2K quantum chemistry packages, which allows user to smoothly transfer their system from classical molecular dynamics to QM/MM model. As well as use most of the simulations techniques available in Gromacs.