CP2K Open Source Molecular Dynamics

Matt Watkins

School of Mathematics and Physics, University of Lincoln, UK

http://www.cp2k.org

It is a very common problem that we need to describe an imhomogeneous system, and we may be more interested in some parts than others. However, the rest of the system is still important.

We could consider

• QM/MM a Quantum Mechanical system (Quantum, probably DFT) is coupled to a Molecular Mechanics (classical force field)
• QM/QM a Quantum Mechanical system embedded into a larger Quantum mechanical system described using a cheaper method (smaller basis set, non-hybrid functional, orbital free DFT …)
• External fields, perhaps the influence of the outside world can just be approximated as an external electric field?

Also, we might need to collect a lot of data when dealing with amorphous or disordered systems. Within CP2K there is quite reasonable task farming capability allowing complex jobs to be automated internally. Practically this can mean only a single job being submitted into a queue, rather than thousands…