{"id":"W4382201547","doi":"10.1016/b978-0-12-821978-2.00093-3","title":"Mechanical Constraints in Molecular Dynamics Simulation","year":2023,"lang":"en","type":"book-chapter","venue":"Elsevier eBooks","topic":"Advanced Thermodynamics and Statistical Mechanics","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Computer science; Molecular dynamics; Adiabatic process; Dynamical systems theory; Dynamics (music); Sampling (signal processing); Statistical physics; Holonomic; Holonomic constraints; Mathematical optimization; Mathematics; Classical mechanics; Physics; Artificial intelligence; Computational chemistry; Chemistry","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":[0.00036263,0.0007405166,0.000849901,0.0005874176,0.0004096588,0.001406557,0.001063977,0.001156948,0.0373976],"category_scores_gemma":[0.001468448,0.0006067774,0.0003261269,0.001078963,0.000945647,0.001809871,0.001313487,0.001682232,0.007698241],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006817676,"about_ca_system_score_gemma":0.0005579221,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00211638,"about_ca_topic_score_gemma":0.002422522,"domain_scores_codex":[0.999795,0.00004402402,0.000008051597,0.00002337276,0.0001180239,0.00001145494],"domain_scores_gemma":[0.9995657,0.0002613524,0.00002045196,0.00006404397,0.00005589196,0.00003251709],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00002378449,0.000064366,0.0002179302,0.0003510978,0.00003497097,0.00008628703,0.0000772507,0.1402553,0.001174867,0.6544913,0.05056851,0.1526543],"study_design_scores_gemma":[0.00001864118,0.0000141159,0.0002750375,0.0001569491,0.00000862325,0.00005266064,0.00002595824,0.2419462,0.000666486,0.5841056,0.1727064,0.00002338911],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.008849083,0.03338752,0.4833295,0.005598142,0.002385798,0.00007866803,0.0009023042,0.001547113,0.4639218],"genre_scores_gemma":[0.2195517,0.04477387,0.2036663,0.001277497,0.002915033,0.0006059734,0.001921507,0.002822975,0.5224652],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.0373976,"threshold_uncertainty_score":0.1251074,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01184008414541005,"score_gpt":0.2614165226904899,"score_spread":0.2495764385450798,"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."}}