{"id":"W2981007016","doi":"10.26685/urncst.157","title":"Review of Algorithms Used in Molecular Dynamics Simulations","year":2019,"lang":"en","type":"article","venue":"Undergraduate Research in Natural and Clinical Science and Technology (URNCST) Journal","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"","keywords":"Molecular dynamics; Computer science; Dynamics (music); Work (physics); Algorithm; Statistical physics; Computational chemistry; Chemistry; Physics; Engineering; Mechanical engineering","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":[0.001226022,0.001255721,0.00159744,0.001947774,0.0006442533,0.001620222,0.00205179,0.001390884,0.006136446],"category_scores_gemma":[0.004184099,0.0008688809,0.001244791,0.00349077,0.0005286965,0.001705504,0.0008350055,0.001892334,0.006045829],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007308898,"about_ca_system_score_gemma":0.001726226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002513753,"about_ca_topic_score_gemma":0.001240803,"domain_scores_codex":[0.9988251,0.0002858767,0.0001868187,0.0001591773,0.0004858286,0.00005716252],"domain_scores_gemma":[0.9986645,0.000674611,0.00008980375,0.0000977238,0.0004322312,0.0000411219],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001298725,0.0001158968,0.0006340716,0.01374474,0.0002695447,0.0001540851,0.0001139249,0.07273974,0.003829631,0.06558727,0.04692677,0.7957544],"study_design_scores_gemma":[0.00006740888,0.0001319131,0.0008991794,0.004357413,0.000171688,0.0005734478,0.00004567712,0.08457995,0.006667354,0.05128046,0.851053,0.000172584],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0024617,0.6606463,0.3087386,0.001827801,0.002237831,0.0002121933,0.001988764,0.002315165,0.01957167],"genre_scores_gemma":[0.01690795,0.7236376,0.2465041,0.0009869087,0.001463839,0.0006510216,0.002724207,0.00130275,0.005821621],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.006136446,"threshold_uncertainty_score":0.02052844,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03512790730029893,"score_gpt":0.4241997946345671,"score_spread":0.3890718873342682,"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."}}