- 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.
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