Ascalaph
Molecular Modelling Suite.
- Molecular Design
- Molecular mechanics simulations
- Quantum calculations
- Force Field development
The 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 fourth order symplectic integrator
- Quantum modelling using PC GAMESS/Firefly
- Interaction with MDynaMix molecular dynamics package
- Hardware-accelerated simulations using NVIDIA CUDA technology
