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. Additional software can be made available on request.

Software is generally made available via the environment module 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 command module help <appl>.

Molecular dynamics and quantum chemistry packages

ABINIT
A DFT simulation package
CP2K
"Ab-initio" molecular dynamics
CPMD
"Ab-initio" molecular dynamics
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
Quantum Espresso
A DFT simulation package
ORCA
Ab-initio, DFT and semiempirical SCF-MO package
PLUMED
Library for free energy calculations in molecular systems
TURBOMOLE
Program package for ab-initio electronic structure calculations (operated under a license agreement for the MPG)
VASP
The Vienna Ab initio Simulation Package (VASP)  for atomic scale materials modelling (access is restricted to VASP licensees, contact MPCDF helpdesk in order to bring in a license)

Other packages

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)
BioEM
GPU accelerated computing for Bayesian inference of electron microscopy images.
SPARX
Software environment for Cryo-EM image processing

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