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⚠ INFORMATION
This page was translated by an AI (LLM) with a cursory human check and is awaiting full review.

🧪 Atomistic Simulation Software

Here is the list of software available on the computing centre, classified by usage.

Main features of the software:

  • ⚛️ DFT / ab initio
  • 🧮 Molecular Dynamics
  • 🧠 Machine Learning
  • 🔍 Docking
  • 📐 Advanced Electronic Structure
  • 🧬 Bioinformatics
  • 🚀 GPU Support

⚛️ Ab initio / DFT Calculations​

SoftwareUsageGPU
AMSMulti-method QM/DFT suite❌
AtomPAWPAW generation❌
BigDFTWavelet DFT🚀
CP2KHybrid DFT + MD🚀
CPMDAb initio MD❌
CrystalPeriodic DFT❌
DFTB+Semi-empirical TB❌
GaussianQuantum chemistry🚀
MolproAdvanced ab initio❌
NWChemQM/DFT🚀
Psi4Quantum chemistry❌
OctopusReal-time DFT / TDDFT❌
OpenMolcasMulti-reference❌
OpenMXNAO DFT❌
ORCADFT / post-HF❌
Quantum ESPRESSODFT, phonons🚀
SIESTALocalised basis DFT❌
VASPDFT, ab initio MD🚀
XTB / CRESTSemi-empirical❌

🧮 Classical Molecular Dynamics (MD)​

SoftwareUsageGPU
AmberBio MD / force fields🚀
GROMACSClassical MD🚀
LAMMPSMaterials MD🚀
NAMDBiomolecular MD🚀
PLUMEDMetadynamics / free energy❌

🧬 Protein Folding​

SoftwareUsageGPU
🧬 AlphaFold2Structural prediction🚀
🧬 AlphaFold3Advanced prediction🚀
🧬 ColabFoldOptimised pipeline🚀
🧬 MassiveFoldMassive workflow🚀
🧬 AlphaPullDownPPI interactions🚀

🧠 Machine Learning / Interatomic Potentials​

SoftwareUsageGPU
DeePMDML potentials🚀
USPEXStructure prediction❌

🔍 Docking / Molecular Screening​

SoftwareUsageGPU
AutoDock-GPUDocking🚀
QuickVinaFast docking❌

📐 Advanced Electronic Structure​

SoftwareUsageGPU
QMCPACKQuantum Monte Carlo🚀
Wannier90Wannier functions❌
YamboGW / BSE❌

ℹ️ Support​

For any questions related to the use of software on the cluster:

📧 assist@idris.fr

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