Atomistic simulation software on Jean Zay

This page shows the atomistic simulation software installed on Jean Zay. They are mainly destined for users associated with the following thematic committees:

  • CT7: Molecular dynamics applied to biology
  • CT8: Quantum chemistry and molecular modelling
  • CT9: Physics, chemistry and material properties

An introduction to IDRIS, Genci and some basic advice are available in this document (01/2020).

All products are available for CPU.

Abinit (GPU)AMS/ADFAmber (GPU)ATATAtompaw
Autodock-gpu (GPU)BigDFTCP2kCPMDCrystal
Deepmd (GPU)DftbplusGaussian (GPU)Gromacs (GPU)Lammps (GPU)
MoldenMolproN2p2 (GPU)Namd (GPU)NWchem
Psi4Qmcpack (GPU)Quantum-espresso (GPU)Quickvina-w (GPU)Siesta
UspexVasp (GPU)VestaVmdWannier90

Protein Folding

Python for atomistic simulation

A module gathering Python products for atomistic simulation is available.

module load atomistic_simulation/py3

To know what packages are installed you can type:

module help atomistic_simulation/py3