{"id":"W1985410430","doi":"10.1063/1.2769358","title":"Local electrostatics algorithm for classical molecular dynamics simulations","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Western Canada Research Grid","keywords":"Electrostatics; Molecular dynamics; Statistical physics; Scaling; Ewald summation; Electric field; Periodic boundary conditions; Computer science; Field (mathematics); Linear scale; Boundary value problem; Physics; Algorithm; Computational science; Classical mechanics; Mathematics; Quantum mechanics","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":[0.0006793588,0.0005873042,0.000753946,0.0005736896,0.0008471959,0.001003325,0.002501312,0.0008797944,0.01801815],"category_scores_gemma":[0.002202442,0.0003650784,0.000523956,0.0007830592,0.0005306084,0.001083297,0.001524937,0.001598163,0.006244942],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008947362,"about_ca_system_score_gemma":0.001446144,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003036805,"about_ca_topic_score_gemma":0.003180672,"domain_scores_codex":[0.999644,0.00008233604,0.0000189568,0.00004479399,0.0001711921,0.00003857338],"domain_scores_gemma":[0.9994586,0.0001596283,0.00002887128,0.0001084006,0.0001883148,0.00005622093],"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":[0.0002586294,0.0002366173,0.001093322,0.0003347189,0.0001139807,0.0002238646,0.0002431716,0.5157444,0.01146002,0.1771887,0.02551127,0.2675913],"study_design_scores_gemma":[0.00004859671,0.00002176829,0.0000801835,0.000007766905,0.000005804924,0.00002517409,0.00001089328,0.9730245,0.001699028,0.01559968,0.009465377,0.00001128274],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.007450344,0.000170211,0.9747654,0.000180197,0.00007550944,0.0001466189,0.0003157122,0.008040494,0.008855525],"genre_scores_gemma":[0.1030246,0.0001924782,0.8834957,0.0001922766,0.00004774571,0.001156058,0.0007548744,0.001943375,0.009192807],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01801815,"threshold_uncertainty_score":0.06027675,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007888902424133112,"score_gpt":0.2786772849043825,"score_spread":0.2707883824802494,"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."}}