The QUIP package is a collection of software tools to carry out molecular dynamics simulations. It implements a variety of interatomic potentials and tight binding quantum mechanics, and is also able to call external packages, and serve as plugins to other software such as LAMMPS, CP2K and also the python framework ASE. Various hybrid combinations are also supported in the style of QM/MM, with a particular focus on materials systems such as metals and semiconductors.
module spider quip to find out what environment modules are available for this application.
- HPC_QUIP_DIR - installation directory
- HPC_QUIP_BIN - executable directory