{"doi":"10.1063/1.470117","title":"A smooth particle mesh Ewald method","abstract":"<jats:p>The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 Å or less.</jats:p>","journal":"The Journal of Chemical Physics","year":1995,"id":5179,"datarank":19.857980768236565,"base_score":10.027429361730306,"endowment":10.027429361730306,"self_citation_contribution":1.504114404259546,"citation_network_contribution":18.35386636397702,"self_endowment_contribution":1.504114404259546,"citer_contribution":18.35386636397702,"corpus_percentile":98.4,"corpus_rank":236,"citation_count":22638,"citer_count":194,"citers_with_citation_signal":194,"citers_with_endowment":194,"datacite_reuse_total":0,"is_dataset":false,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"1995-11-15","authors":[{"id":52314,"name":"Lalith Perera","orcid":null,"position":1,"is_corresponding":false},{"id":52315,"name":"Max L. Berkowitz","orcid":"0000-0002-9116-0362","position":2,"is_corresponding":false},{"id":13011,"name":"Tom Darden","orcid":null,"position":3,"is_corresponding":false},{"id":52316,"name":"Hsing Lee","orcid":null,"position":4,"is_corresponding":false},{"id":52317,"name":"Lee G. Pedersen","orcid":"0000-0003-1262-9861","position":5,"is_corresponding":false},{"id":47681,"name":"L. Perera","orcid":"0000-0003-0823-1631","position":6,"is_corresponding":false},{"id":52313,"name":"Ulrich Essmann","orcid":null,"position":0,"is_corresponding":true}],"reference_count":67,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-03-01T18:20:47.508186Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}