Seitenvergleich

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• Abinit
• 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.