AMS driver

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

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AMS

Run complex potential energy surface tasks with any compute engine

AMS is a powerful driver for running 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. AMS will make complex PES tasks easy, improve computationally efficiency and open up high-through put screening scripting workflows with PLAMS.

2D PES scan

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

AMS example applications

  • Molecular Dynamics with MOPAC
  • Scan H2 dissocation 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