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.