Molecular DynamicsCataloged
CP2K
Quantum chemistry and solid-state physics package for atomistic simulations supporting DFT, MD, and QM/MM.
- License
- GPL v2
- Access
- Open source
- Install
- Source · Package · Container
- Verification
- Cataloged ·
Key features
- mixed Gaussian and plane waves
- QM/MM hybrid schemes
- parallel CUDA support
- metadynamics and advanced sampling
Capabilities
- Molecular simulation
- Parallel computing
- GPU acceleration