{"663703":{"#nid":"663703","#data":{"type":"event","title":"Special Seminar - CCMST - John P. Pederson (GT McDaniel Lab)","body":[{"value":"\u003Cp\u003E\u003Cstrong\u003ETitle:\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003EHybrid Quantum Mechanics\/Molecular Mechanics: Incorporating Long-Range Electrostatics through Particle-Mesh Ewald Summation\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EAbstract\u003C\/strong\u003E:\u003C\/p\u003E\r\n\r\n\u003Cp\u003EIt is well known that solvent interactions can have a profound impact on chemical reactions. In order to capture these interactions in a quantum chemical calculation, hybrid quantum mechanics\/molecular mechanics (QM\/MM) methods incorporate atomistic point charge representations of the solvent atoms into the QM calculation. Conventional QM\/MM methods include solvent atoms within a given radius around the QM system of interest. This truncation can introduce artifacts into the calculation, especially in systems with ions or at interfaces\/heterogeneous environments.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EWe present a method to incorporate electrostatic interactions with the infinite bulk beyond the QM\/MM cutoff distance into the QM Hamiltonian. This method (QM\/MM\/PME) interpolates the potential from the Particle-Mesh Ewald Summation grid employed by standard molecular dynamics packages into the exchange-correlation functional quadrature grid of a DFT calculation. We demonstrate the efficacy of the method in water and in ionic liquid. The method is implemented as an open-source python interface for Psi4 and OpenMM.\u003C\/p\u003E\r\n","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":"","field_summary_sentence":[{"value":"Special Seminar"}],"uid":"28099","created_gmt":"2022-12-07 19:58:26","changed_gmt":"2022-12-08 12:10:24","author":"Michele Yager","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2022-12-13T16:00:00-05:00","event_time_end":"2022-12-13T17:00:00-05:00","event_time_end_last":"2022-12-13T17:00:00-05:00","gmt_time_start":"2022-12-13 21:00:00","gmt_time_end":"2022-12-13 22:00:00","gmt_time_end_last":"2022-12-13 22:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[],"core_research_areas":[],"news_room_topics":[],"event_categories":[],"invited_audience":[{"id":"78761","name":"Faculty\/Staff"},{"id":"78771","name":"Public"},{"id":"78751","name":"Undergraduate students"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003EHosted by: David Sherrill\u003C\/p\u003E\r\n","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}