Christoph Plett

icon company @grimme-lab icon location Bonn, Germany icon location Theoretical chemist. Developing general workflows and solvation methods in Fortran and sporadically in Python.

Results 1 issues of Christoph Plett

Implementation of a generic docking algorithm

-the docking submodule was implemented -it can add two molecules based on an interaction site screening with the xtbIFF energy -geometry optimizations with a GFN method follow automatically -it is...