Monte Carlo molecular modelling software

CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hyb

FLUKA (an acronym for Fluktuierende Kaskade) is a fully integrated Monte Carlo simulation package for the interaction and transport of particles and nuclei in matter. FLUKA has many applications in particle physics, high energy experimental physics and engineering, shielding, detector and telescope design, cosmic ray studies, dosimetry, medical physics, radiobiology. A recent line of development concerns hadron therapy. As of 2022 FLUKA allowed simulation of interactions of photons with energy 100 eV and above.