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Add new Chemistry Software

  • GPAW a density functional theory Python code based on the projector-augmented wave method.
  • GROMACSA versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion 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.
  • Quantum ESPRESSO an integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale, based on DFT, plane waves, and pseudopotentials.
  • RELIONREgularised 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)
  • VASP a first-principles code for electronic structure calculations and molecular dynamics simulations in materials science and engineering.

  • ASE – The Atomic Simulation Environment – a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations.
  • CP2K – A package for atomistic simulations of solid state, liquid, molecular, and biological systems offering a wide range of computational methods; see "module avail cp2k" 
  • 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.