| { |
| "score": 1.0, |
| "structure_results": [ |
| { |
| "structure_name": "Small_molecule_HCNO", |
| "description": "SMall molecule (HCNO)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Small_molecule_Sulfur", |
| "description": "Small molecule (contains Sulfur)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Small_molecule_Halogen", |
| "description": "Small molecule (contains Halogens)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Peptide_HCNO", |
| "description": "Neurotensin in vacuum (PDB: 2LNF)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Peptide_cys", |
| "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Protein", |
| "description": "Protein structure in vacuum (PDB: 1A7M)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Peptide_solvated", |
| "description": "Solvated Oxytocin (PDB: 7OFG)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| }, |
| { |
| "structure_name": "Peptide_solvated_ions", |
| "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)", |
| "num_frames": 1000, |
| "num_steps": 100000, |
| "exploded_frame": -1, |
| "drift_frame": -1, |
| "score": 1.0 |
| } |
| ] |
| } |
