SZYBKI - Small Molecule MinimizationΒΆ
SZYBKI - Small Molecule Minimization is a tool for optimization of free ligands in the gas phase or in solution. Szybki Free Ligand is not setup to optimize protein-like structures and rejects such molecules to the failure port.
The minimal input into Szybki Free Ligand is a dataset of molecules in 3D format.
Extra Required Parameters
Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for SZYBKI - Small Molecule Minimization Input Ligands (data_source) : Dataset containing molecules to minimize Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: Output for SZYBKI - Small Molecule Minimization