Computational Chemistry, Molecular Modelling and Materials Science Software for HPC Systems
Packages:
- ABINIT
- AMBER
- CP2K
- dalton
- GAMESS
- Gaussian
- GROMACS
- lammps
- MOLPRO
- NAMD
- NWChem
- OpenMM
- ORCA
- PLUMED
- Quantum ESPRESSO
- SCHRODINGER
- SIESTA
- TURBOMOLE
- VASP
- Wannier90
- WIEN2k
Online courses:
Lecture Notes and Materials : This online course will help you to acquire practical skills for performing quantum chemical calculations by solving problems of increasing complexity.