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Force Fields
What are Force Fields?
A selection of approximate, but fast classical force fields. Including models with fixed partial charges, as well as polarizable models.
GFN-FF, APPLE & P and more
The polarizable force field GFN-FF by Spicher and Grimme is an automated, polarizable Force Field for most of the periodic table. It combines speed with near quantum accuracy. APPLE&P is another polarizable force field, especially well suited for (many) electrolytes and polymers. Non polarizable force fields include the universal force field UFF, Amber95, Tripos 5.2 and GAFF. All force fields are supported by the GUI for both setup, execution and analysis of results.
Features
- Advanced Molecular Dynamics and Monte Carlo simulations
- Out of the box properties prediction and trajectory analysis
- Extensive documentation: Tutorials, Workflows and Videos
- Use force fields in QM/MM calculations via the AMS Hybrid engine.
- Apple&P polarizable force field parameters for ionic liquids and electrolytes
- GFN-FF polarizable force field for most of the periodic table
Videos
Viscosity via the Green-Kubo relation
The viscosity of bulk material can be calculated from MD trajectories with the help of the Green-Kubo relation. The required auto correlation function of the off-diagonal pressure tensor elements, can conveniently be calculated from within AMSmovie with a few clicks.