API

sparcleqc.sparcleqc.run_sparcle(input_file=None, user_options=None)

Given an input file, parses the specified options into a dictionary of keywords (or just takes in a dictionary) and runs the necessary sparcleqc functions to create a quantum chemistry software input file. Steps include preparing PDBs, obtaining MOL2s, carving out the QM region, capping the cut bonds with hydrogens, and writing an input file.

Parameters:

• input_file (str) – path to input file

• user_options (Dict) – User provided dictionary with sparcleqc parameters instead of providing an input file

Returns:

number of QM atoms, number of MM atoms, charge of QM region, charge of MM region – Number of atoms and charge of each region in a List for a SAPT computation or a Dictionary for a supermolecular computation with keys ‘Complex’, ‘Protein’, and ‘Ligand’

Return type:

List or Dict