{"id":"W2086987465","doi":"10.1016/j.cpc.2011.09.008","title":"A molecular dynamics implementation of the 3D Mercedes-Benz water model","year":2011,"lang":"en","type":"article","venue":"Computer Physics Communications","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"Western University; University of Waterloo; University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Academy of Finland","keywords":"Fortran; Computer science; Unix; Byte; Identifier; Context (archaeology); Subroutine; Computational science; Workstation; Parallel computing; Molecular dynamics; Programming language; Software; Operating system; Chemistry; Computational chemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002904451,0.0005555013,0.001077206,0.0004020425,0.0008341336,0.0009685862,0.002071855,0.001706458,0.01370425],"category_scores_gemma":[0.0007714009,0.0003694509,0.0005891729,0.0007472347,0.0004045554,0.0009841261,0.0007113981,0.001198001,0.001696979],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008641874,"about_ca_system_score_gemma":0.001330117,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009780952,"about_ca_topic_score_gemma":0.01032942,"domain_scores_codex":[0.9998535,0.00003351092,0.000004983572,0.00001998787,0.0000576809,0.00003023775],"domain_scores_gemma":[0.9997787,0.0000773998,0.00001152955,0.00004402141,0.00005173064,0.00003656164],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002845954,0.0002195231,0.0006751818,0.0001629357,0.00005325688,0.0002475179,0.0001301765,0.7985266,0.007631825,0.1621222,0.005465865,0.0244803],"study_design_scores_gemma":[0.0000631306,0.00002877458,0.00006006983,0.000007917765,0.000005249369,0.00001330224,0.00001357947,0.9867367,0.001294656,0.008143237,0.003619796,0.0000136098],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2458485,0.0006021532,0.6234751,0.001666684,0.0005576354,0.0004803395,0.004261452,0.00502553,0.1180826],"genre_scores_gemma":[0.7123815,0.0005729009,0.2656673,0.0003317799,0.00007989478,0.0008536919,0.001747968,0.001206346,0.01715859],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01370425,"threshold_uncertainty_score":0.04584527,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03479791983987344,"score_gpt":0.2900483750135971,"score_spread":0.2552504551737237,"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."}}