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 42 comments of Christoph Plett

aISS docking issue on a biological structure

Hi, it seems that some structures were generated where the GFN2-xTB optimization failed. You may either use the reasonably optimized structures (found in the file `optimized_structures.xyz`) or try GFN1-xTB for...

Utilizing the GROW results for conducting multiple QCG solvation FE calculations

Hi, Thank you for the good suggestion. QCG has a restart feature so you could do a grow run, copy the resulting directory with the results, and then rerun QCG...