GFN-FF, APPLE&P and more

GFN-FF is an automated, polarizable force field for elements up to radon, with built-in parameters and automatic atom typing. APPLE&P is a polarizable force field for electrolytes, ionic liquids, polymers, solvents, additives, energetic materials, and battery-relevant systems.

Classical force fields such as UFF, Amber95, Tripos 5.2, and GAFF are available through the ForceField engine. AMS provides graphical setup, execution, trajectory analysis, and integration with AMS Driver workflows.

• Advanced Molecular Dynamics and Monte Carlo simulations
• Out-of-the-box property prediction and trajectory analysis
• GFN-FF: automated polarizable force field for elements up to radon
• APPLE&P: polarizable force field for electrolytes, ionic liquids, polymers, and battery materials
• UFF, Amber95, Tripos 5.2, and GAFF classical force fields
• Force fields in QM/MM calculations via the AMS Hybrid engine
• GUI setup, execution, and visualization
• Advanced SHAKE constraints and reflective boundary conditions

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.

Tutorial