DockOnSurf: a python code for the high-throughput screening of flexible molecules adsorbed on surfaces

C Martí, S Blanck, R Staub, S Loehlé… - Journal of Chemical …, 2021‏ - ACS Publications
We present the open-source python package DockOnSurf which automates the generation
and optimization of low-energy adsorption configurations of molecules on extended surfaces …