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!


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, as well as with external compute engines. The Grand Canonical Monte Carlo, force bias Monte Carlo, and molecule gun options can also be used through AMS. Complex PES tasks are made easy by AMS, improving computationally 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: many degrees of freedom, any periodicity
  • More robust optimization, fast FIRE algorithm for fast codes
  • Reuse cheaper Hessians for Transition States
  • Advanced thermo- and barostats to drive Molecular Dynamics
    also supporting AIMD with ADF, BAND, MOPAC & DFTB
  • Acceleration methods: CVHD, fbMC
  • Grand Canonical Monte Carlo
  • Molecule gun
  • 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, refine with ADF
  • Screen UV/VIS properties with TDDFTB, refine with sTDA for top hits