Ascalaph
Molecular Modelling Suite.
- Molecular Design
- Molecular mechanics modelling
- Quantum calculations
- Force Field development
The Ascalaph molecular modelling project was named after the beautiful animal Ascalaphus, whose wonderful photographs were kindly provided by Sergey Nikolaev and Vladimir Eskin.
General Features:
- Molecular graphics
- Molecular model building
- Geometry optimization
- Molecular dynamics modelling with multistep and fourth order symplectic integrators
- Hybrid Monte Carlo
- Quantum modelling using NWChem, CP2K and PC GAMESS/Firefly
- Parallel molecular dynamics on Linux clusters with MDynaMix molecular dynamics package
- Hardware-accelerated simulations using NVIDIA CUDA technology
