AMS driver

Flexible and powerful driver for compute engines
Complex PES tasks, MD, and MC workflows made easy

See Application Areas
or Try the Amsterdam Modeling Suite!

AMS

Complex MD, MC, and PES tasks with any engine

AMS is a powerful driver for complex potential energy tasks, such as molecular dynamics, linear transits, and finding transition states.

The AMS driver can be used with the modules in the Amsterdam Modeling Suite; ADF, BAND, DFTB, MOPAC, ReaxFF, and UFF. Other programs can be used too and are accessed by the AMS driver as external compute engines. 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.

With AMS you can easily switch between computational engines, enabling workflows or high-throughput screening to gradually increase accuracy by switching from force fields to tight-binding to density functional theory codes.

2D PES scan
  • Advanced PES scans: scan along many degrees of freedom, any periodicity
  • More robust optimization, FIRE algorithm for fast codes
  • Generate and use approximate Hessians for Transition States searches
  • Advanced thermo- and barostats to drive Molecular Dynamics
    also supporting AIMD with ADF, BAND, MOPAC & DFTB
  • Acceleration methods: CVHD, fbMC
  • Grand Canonical Monte Carlo to find thermodynamic minima
  • Molecule gun: simulate sputtering and CVD processes
  • Properties: frequencies, phonons, stress and elastic tensors
  • Easily script your workflows across codes with PLAMS and AMS
  • Double parallelization for numerical (second) derivatives

AMS example applications

  • Accelerate reactive MD with CVHD
  • Run advanced molecular dynamics with MOPAC
  • Study chemical vapor deposition with DFTB and the molecule gun
  • Scan H2 dissociation and H2-surface coordinates for dissociation on a surface (2D)
  • Find a TS with geometry constraints with DFTB, then refine the result with ADF
  • Screen UV/VIS properties with TDDFTB, refine with sTDA for the promising candidates