{"id":158,"date":"2021-09-24T09:12:00","date_gmt":"2021-09-24T08:12:00","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=158"},"modified":"2023-09-14T09:14:03","modified_gmt":"2023-09-14T08:14:03","slug":"qm-mm-with-auxiliary-dft-in-demon2k","status":"publish","type":"post","link":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=158","title":{"rendered":"QM\/MM with Auxiliary DFT in deMon2k"},"content":{"rendered":"\n<p>J. D Samaniego-Rojas, L. I.  Hern\u00e1ndez-Segura, L. L\u00f3pez-Sosa, R. I Delgado-Venegas, B. Gomez, J.-C. Lambry, A. de la Lande, T. Mineva, J. Alejandre, B. A Z\u00fa\u00f1iga-Guti\u00e9rrez, R. Flores-Moreno, P. Calaminici, G. Geudtner, A. M K\u00f6ster.Andreas in Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments.Edited by D. Wei and D. R. Salahub. 2021. Royal Chemical Society. <a href=\"https:\/\/books.rsc.org\/books\/edited-volume\/915\/chapter\/714473\/QM-MM-with-Auxiliary-DFT-in-deMon2k1\" target=\"_blank\" rel=\"noreferrer noopener\">doi.org\/10.1039\/9781839164668-00001<\/a><\/p>\n\n\n\n<div class=\"wp-block-group is-vertical is-layout-flex wp-container-1\">\n<figure class=\"wp-block-image size-large\"><a href=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration.png\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"433\" src=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration-1024x433.png\" alt=\"\" class=\"wp-image-159\" srcset=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration-1024x433.png 1024w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration-300x127.png 300w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration-768x325.png 768w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration-1536x650.png 1536w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/QIB_illustration-2048x867.png 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><\/figure>\n\n\n\n<p>This chapter describes the theoretical background of the quantum mechanical\/molecular mechanical (QM\/MM) implementation in deMon2k within the framework of auxiliary density functional theory (ADFT). It aims to give the reader an overview of the current state of the art of this QM\/MM implementation and perspectives for its future development. To this end, we first derive the ADFT working equations for the QM and QM\/MM energy and gradient expressions. Based on the joint QM\/MM gradient expression, we present algorithms for QM\/MM structure optimizations, transition-state searches and molecular dynamics simulations. The use of auxiliary density perturbation theory (ADPT) in the framework of QM\/MM is discussed using illustrative implementations including analytic second-order ADFT energy derivatives, nuclear magnetic resonance chemical shift calculations and excited state calculations using time-dependent ADFT. The chapter closes with the description of a transformation program used to generate deMon2k QM\/MM inputs.<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>J. D Samaniego-Rojas, L. I. Hern\u00e1ndez-Segura, L. L\u00f3pez-Sosa, R. I Delgado-Venegas, B. Gomez, J.-C. Lambry, A. de la Lande, T. Mineva, J. Alejandre, B. A Z\u00fa\u00f1iga-Guti\u00e9rrez, R. Flores-Moreno, P. Calaminici, G. Geudtner, A. M K\u00f6ster.Andreas in Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments.Edited by D. Wei and D. R. Salahub. 2021. Royal &hellip; <a href=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=158\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">QM\/MM with Auxiliary DFT in deMon2k<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[7,5,6],"tags":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/158"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=158"}],"version-history":[{"count":1,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/158\/revisions"}],"predecessor-version":[{"id":160,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/158\/revisions\/160"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=158"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=158"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=158"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}