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{
"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
}
]
} |