AMS Driver
Complex MD, MC, and PES tasks with any engine
AMS driver is a powerful central tool in the Amsterdam Modeling Suite for complex potential energy tasks, such as molecular dynamics, Monte Carlo, PES scans, and finding transition states with our atomistic modules ADF, BAND, DFTB, MOPAC, ReaxFF, Machine Learning Potentials, Force Field, as well as hybrid (multi-layer) simulations. External programs such as VASP can also be used. The AMS driver provides efficient and reliable implementations for common tasks like geometry optimization or transition state searches as well as more advanced modeling and simulation options like Grand Canonical Monte Carlo, force bias Monte Carlo, and the molecule gun.
Complex PES exploration tasks are made easy by AMS, minimizing the effort for the user, improving the computational efficiency, and enabling high-throughput screening scripting workflows with PLAMS. You can easily switch between computational engines, enabling workflows or high-throughput screening to increase accuracy by switching from force fields to tight-binding to density functional theory codes.
