{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2022:RVZ5Q2YO7WJZNKSR5FXIVWU5TT","short_pith_number":"pith:RVZ5Q2YO","schema_version":"1.0","canonical_sha256":"8d73d86b0efd9396aa51e96e8ada9d9cf559796008624c144ef591a254d912d6","source":{"kind":"arxiv","id":"2203.00225","version":1},"attestation_state":"computed","paper":{"title":"INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"D. Vale Cofer-Shabica, Joseph E. Subotnik, Maximilian F.S.J. Menger, Qi Ou, Shirin Faraji, Yihan Shao","submitted_at":"2022-03-01T04:24:05Z","abstract_excerpt":"The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited electronic states and their corresponding non-adiabatic couplings must be taken into account. Multiscale approaches such as hybrid quantum mechanics/molecular mechanics (QM/MM) offer a balanced compromise between accuracy and computational burden. Here, we introduce an open-source software package (INAQS) for non-adiabatic QM/MM simulations that bridges the samplin"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"2203.00225","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-03-01T04:24:05Z","cross_cats_sorted":[],"title_canon_sha256":"7832c55961cb90723d98ea73502723f3d046e90192f31584a8b1cceb7cb3cc35","abstract_canon_sha256":"eda54955e9dc8d075a0a1af05f9e94386e5fee8a8b12056b572d7d0f26fd52f4"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T05:53:31.351397Z","signature_b64":"0BQEf9r4OQuHLqKr0CrIsMWOHiWKt7gpDSg3quiiBzJM+mHbgY7pkRkgpFnSxnYW3UJTfi+bEVI4usM7M6n+DA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"8d73d86b0efd9396aa51e96e8ada9d9cf559796008624c144ef591a254d912d6","last_reissued_at":"2026-07-05T05:53:31.350940Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T05:53:31.350940Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"D. Vale Cofer-Shabica, Joseph E. Subotnik, Maximilian F.S.J. Menger, Qi Ou, Shirin Faraji, Yihan Shao","submitted_at":"2022-03-01T04:24:05Z","abstract_excerpt":"The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited electronic states and their corresponding non-adiabatic couplings must be taken into account. Multiscale approaches such as hybrid quantum mechanics/molecular mechanics (QM/MM) offer a balanced compromise between accuracy and computational burden. Here, we introduce an open-source software package (INAQS) for non-adiabatic QM/MM simulations that bridges the samplin"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2203.00225","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2203.00225/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"aliases":[{"alias_kind":"arxiv","alias_value":"2203.00225","created_at":"2026-07-05T05:53:31.350996+00:00"},{"alias_kind":"arxiv_version","alias_value":"2203.00225v1","created_at":"2026-07-05T05:53:31.350996+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2203.00225","created_at":"2026-07-05T05:53:31.350996+00:00"},{"alias_kind":"pith_short_12","alias_value":"RVZ5Q2YO7WJZ","created_at":"2026-07-05T05:53:31.350996+00:00"},{"alias_kind":"pith_short_16","alias_value":"RVZ5Q2YO7WJZNKSR","created_at":"2026-07-05T05:53:31.350996+00:00"},{"alias_kind":"pith_short_8","alias_value":"RVZ5Q2YO","created_at":"2026-07-05T05:53:31.350996+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT","json":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT.json","graph_json":"https://pith.science/api/pith-number/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/graph.json","events_json":"https://pith.science/api/pith-number/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/events.json","paper":"https://pith.science/paper/RVZ5Q2YO"},"agent_actions":{"view_html":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT","download_json":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT.json","view_paper":"https://pith.science/paper/RVZ5Q2YO","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2203.00225&json=true","fetch_graph":"https://pith.science/api/pith-number/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/graph.json","fetch_events":"https://pith.science/api/pith-number/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/action/timestamp_anchor","attest_storage":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/action/storage_attestation","attest_author":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/action/author_attestation","sign_citation":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/action/citation_signature","submit_replication":"https://pith.science/pith/RVZ5Q2YO7WJZNKSR5FXIVWU5TT/action/replication_record"}},"created_at":"2026-07-05T05:53:31.350996+00:00","updated_at":"2026-07-05T05:53:31.350996+00:00"}