HPC Application Packages
This page provides a list of scientific applications available on the HPC systems at the MPCDF. Note that different HPC systems may host only a subset of the packages listed below. Additional software can be made available on request.
Software is generally made available via the
environment modules system.
The output of the command
module avail provides an up-to-date list of
available libraries and versions (see the section applications).
Specific information about the application, links to the documentation
and – if applicable – licensing restrictions are provided via the
module help application_name.
Molecular dynamics and quantum chemistry packages
ABINIT A DFT simulation package
CP2K Ab-initio molecular dynamics
CPMD Ab-initio molecular dynamics
DFTB+ Quantum mechanical simulation software package
ESPResSo++ Multiscale Simulation Package for Soft Matter Systems
FHI-aims Ab-initio molecular simulations package
GROMACS Classical molecular dynamics
LAMMPS Classical molecular dynamics
NAMD Classical molecular dynamics
NECI Full Configuration Interaction Quantum Monte Carlo code (FCIQMC)
OCTOPUS Software package for performing ab-initio, time-dependent electronic structure calculations within the framework of (TD)DFT
ORCA Ab-initio, DFT and semiempirical SCF-MO package (for licensing reasons a valid EULA has to be presented to the MPCDF)
PLUMED Library for free energy calculations in molecular systems
Quantum Espresso A DFT simulation package
TURBOMOLE Program package for ab-initio electronic structure calculations (operated under a license agreement for the MPG)
AlphaFold2 Neural-network-based model to predict the three-dimensional structure of a protein based solely on its amino acid sequence. Databases and the software are readily available on Raven, cf.
module help alphafoldfor details. Please do not install and run AlphaFold2 on the Cobra HPC system for performance reasons.
BioEM GPU-accelerated computing for Bayesian inference of electron microscopy images.
COMSOL multiphysics package (operated under a license agreement for the MPG)
PRESTO Software for pulsar search and analysis
RELION Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class averages in electron cryo-microscopy (cryo-EM)