DockOnSurf

DockOnSurf is a program to automatically find the most stable geometry for molecules on surfaces.

Features

  • Generate a handful of adsorbate-surface structures by combining:

    • surface sites

    • adsorbate’s anchoring points

    • conformers

    • orientations

    • probe dissociation of acidic H

  • Guess the direction where to place the adsorbate. Useful for nanoparticles or stepped/kinked surfaces.

  • Sample different orientations efficiently by using internal angles.

  • Detect and correct atomic clashes.

  • Optimize the geometry of the generated structures using CP2K or VASP.

  • Submit jobs to a computing center and check if they have finished normally.

  • Track progress by logging all events on a log file.

  • Customize the execution through the edition of a simple input file.

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