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:
Computational chemistry (Lehrstuhl für Theoretische Chemie der Technische Universität München)
This online course will help you to acquire practical skills for performing quantum chemical calculations by solving problems of increasing complexity.