DockOnSurf: A Python code for the High-Throughput Screening of {Flexible|Versatile} Molecules Adsorbed on Surfaces
We present the open-source python package DockOnSurf which automates the generation and optimization of low-energy adsorption configurations of molecules on extended surfaces and nanoparticles. DockOnSurf is {especially|particularly|specifically|specially|in particular} geared towards…