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100644 index f20a924a7c9aa66379a1a0419229d6e93d3b9076..0000000000000000000000000000000000000000 --- a/mace_off_ext/stability/result.json +++ /dev/null @@ -1,77 +0,0 @@ -{ - "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 - } - ] -} \ No newline at end of file