Wrapup

Overview

Teaching: 5 min
Exercises: 0 min

Questions

• What next?

• Useful links

Objectives

Slides

PRACE feedback survey

Useful links

GROMACS version with interface to CP2K (version used on ARCHER2 for this course is 2021.1-plumed-qmmm branch), for installation instructions see INSTALL-dev

BioExcel CP2K QM/MM Best Practice Guide

BioExcel workshop: Best Practices in QM/MM Simulation of Biomolecular Systems

BioExcel workshop: Best Practices in QM/MM Simulation of Biomolecular Systems - YouTube playlist

Trip to the DFT Zoo Paper

AskBioExcel Forum - QM/MM section

Some CP2K QM/MM input file preparation scripts

NMA and DAA QM/MM tutorials adapted to CP2K

Using AmberTools to prepare for CP2K QM/MM

Key Points