CP2K — A package for atomistic simulations of solid state, liquid, molecular, and biological systems offering a wide range of computational methods with the mixed Gaussian and plane waves approaches.
exciting — a full-potential all-electron code, employing linearized augmented planewaves (LAPW) plus local orbitals (lo) as basis set.
Gaussian — a computational chemistry application provided by Gaussian Inc https://gaussian.com/.
GPAW — a density functional theory Python code based on the projector-augmented wave method.
GROMACS — a versatile package to perform molecular dynamics for systems with hundreds to millions of particles.
NAMD — a parallel, object-oriented molecular dynamics code designed for high-performance simulations of large biomolecular systems using force fields.
Octopus — a software package for density-functional theory (DFT), and time-dependent density functional theory (TDDFT)
Quantum ESPRESSO — an integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale, based on DFT, plane waves, and pseudopotentials.
RELION — REgularised LIkelihood OptimisatioN is a stand-alone computer program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class averages in electron cryo-microscopy(cryo-EM)
SIESTA — both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
TURBOMOLE — A program package for ab initio and DFT electronic structure calculations.
VASP — a first-principles code for electronic structure calculations and molecular dynamics simulations in materials science and engineering.
Wannier90 — A program that calculates maximally-localised Wannier functions.