{"id":"W4211054103","doi":"10.1002/9783527699452.ch4","title":"The Mechanics of Molecular Dynamics","year":2020,"lang":"en","type":"other","venue":"","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Range (aeronautics); Intermolecular force; Molecular dynamics; Periodic boundary conditions; Container (type theory); Ewald summation; Statistical physics; Boundary value problem; Boundary (topology); Molecule; Classical mechanics; Mechanics; Computer science; Physics; Mathematics; Aerospace engineering; Mechanical engineering; Engineering; Mathematical analysis; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009123368,0.0009939909,0.001489085,0.0008588498,0.001189823,0.002805453,0.001434513,0.00167605,0.01015103],"category_scores_gemma":[0.002093464,0.0004952281,0.0007677279,0.0008539948,0.002820862,0.00269967,0.002295068,0.003698468,0.003164163],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00165726,"about_ca_system_score_gemma":0.001434829,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001915387,"about_ca_topic_score_gemma":0.001022019,"domain_scores_codex":[0.9989322,0.0002737093,0.00003625221,0.0001742045,0.0005144212,0.00006929966],"domain_scores_gemma":[0.9995036,0.0002299034,0.00003858522,0.0001049222,0.00008188794,0.00004110969],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00001566806,0.00001745184,0.0001514211,0.0002978155,0.0000378195,0.00006865622,0.0001566864,0.01917772,0.001599005,0.9156099,0.01745852,0.04540931],"study_design_scores_gemma":[0.00002249549,0.00003416197,0.0003658882,0.0002386868,0.00001152109,0.0001399367,0.00005055398,0.05340468,0.001129669,0.5195684,0.424984,0.000049954],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"other","genre_scores_codex":[0.00739562,0.1209575,0.5317705,0.01540664,0.006924365,0.0003035135,0.001328594,0.001719944,0.3141933],"genre_scores_gemma":[0.3011754,0.1609833,0.3126935,0.004177989,0.006216972,0.001991374,0.001547189,0.001408471,0.2098058],"genre_candidate":"other","genre_consensus":null,"teacher_disagreement_score":0.01015103,"threshold_uncertainty_score":0.03395855,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008216939554432139,"score_gpt":0.2433011186475622,"score_spread":0.2350841790931301,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}