Kestrel Software

Compilers

• Intel compilers and MKL
  • Available in /opt/intel/oneapi
  • setup environment with the intel-comp command

Scientific software

• Abinit
• Autodock Vina
• CFOUR
• CREST (xtb)
• COPASI
• Gaussian
• GROMACS
• Jupyter Notebook
• MATLAB
• Molpro (licensed per research group)
• NBO
• ORCA
• Quantum ESPRESSO
• VASP (licensed per research group)
• wSterimol