Open ghutchis opened 1 year ago
The script should be able to save all geometries (in XYZ or SDF or PDB) format within X kcal/mol of the minimum (e.g. default threshold ~6-10 kcal/mol).
The script should be able to save all geometries (in XYZ or SDF or PDB) format within X kcal/mol of the minimum (e.g. default threshold ~6-10 kcal/mol).