Table des matières
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/ADF | Amber (GPU) | ATAT | Atompaw |
| Autodock-gpu (GPU) | BigDFT | CP2k | CPMD | Crystal |
| Deepmd (GPU) | Dftbplus | Gaussian (GPU) | Gromacs (GPU) | Lammps (GPU) |
| Molden | Molpro | N2p2 (GPU) | Namd (GPU) | NWchem |
| Octopus | Openmolcas | Openmx | Orca | Plumed |
| Psi4 | Qmcpack (GPU) | Quantum-espresso (GPU) | Quickvina-w (GPU) | Siesta |
| Uspex | Vasp (GPU) | Vesta | Vmd | Wannier90 |
| xTB/Crest | Yambo |
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