Chemistry

  • 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)

  • TURBOMOLE — TURBOMOLE is a computational chemistry program that implements various quantum chemistry methods (ab initio methods). It was initially developed at the University of Karlsruhe.

  • 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.

  • ASE – The Atomic Simulation Environment – a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations.

  • LAMMPS – A parallel, classical potential molecular dynamics code for solid-state materials, soft matter and coarse-grained or mesoscopic systems.

  • TURBOMOLE – A program package for ab initio electronic structure calculations. (see “module avail turbomole” on the SMP cluster)

  • NWChem – A general computational chemistry code with capabilities from classical molecular dynamics to highly correlated electronic structure methods, designed to run on massively parallel machines.

  • MOLPRO – A comprehensive system of ab initio programs for advanced molecular electronic structure calculations.

  • PLUMED – A tool for trajectory analysis and plugin for molecular dynamics codes for free energy calculations in molecular systems

  • CPMD – A plane wave / pseudopotential implementation of DFT, designed for massively parallel ab-initio molecular dynamics.

  • BandUP – Band unfolding for plane wave based electronic structure calculations.