{"id":88,"date":"2017-03-20T14:04:25","date_gmt":"2017-03-20T13:04:25","guid":{"rendered":"https:\/\/fhedin.com\/?page_id=88"},"modified":"2019-06-24T14:41:40","modified_gmt":"2019-06-24T12:41:40","slug":"fitting-toolkit-for-nonbonded-parameters","status":"publish","type":"page","link":"https:\/\/fhedin.com\/?page_id=88","title":{"rendered":"Fitting Toolkit for Nonbonded Parameters"},"content":{"rendered":"<p>See [<a href=\"http:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jcim.6b00280\" target=\"_blank\" rel=\"noopener noreferrer\">1<\/a>]<\/p>\n<figure id=\"attachment_335\" aria-describedby=\"caption-attachment-335\" style=\"width: 640px\" class=\"wp-caption aligncenter\"><a href=\"https:\/\/fhedin.com\/wp-content\/uploads\/2019\/06\/fw-all.png\"><img loading=\"lazy\" decoding=\"async\" class=\"size-large wp-image-335\" src=\"https:\/\/fhedin.com\/wp-content\/uploads\/2019\/06\/fw-all-1024x678.png\" alt=\"Overview of the fitting procedure when using the Fitting Wizard toolkit.\" width=\"640\" height=\"424\" srcset=\"https:\/\/fhedin.com\/wp-content\/uploads\/2019\/06\/fw-all-1024x678.png 1024w, https:\/\/fhedin.com\/wp-content\/uploads\/2019\/06\/fw-all-300x199.png 300w, https:\/\/fhedin.com\/wp-content\/uploads\/2019\/06\/fw-all-768x509.png 768w\" sizes=\"auto, (max-width: 640px) 100vw, 640px\" \/><\/a><figcaption id=\"caption-attachment-335\" class=\"wp-caption-text\">Overview of the fitting procedure when using the Fitting Wizard toolkit.<\/figcaption><\/figure>\n<p>The quality of atomistic simulations depends decisively on the accuracy of the underlying energy function (force field). Of particular importance for condensed-phase properties are nonbonded interactions, including the electrostatic and Lennard-Jones terms. Permanent atomic multipoles (MTPs) are an extension to common point-charge (PC) representations in atomistic simulations. MTPs are commonly determined from and fitted to an <i>ab initio<\/i> Electrostatic Potential (ESP), and Lennard-Jones (LJ) parameters are obtained from comparison of experimental and computed observables using molecular dynamics (MD) simulations. For this a set of thermodynamic observables such as density, heat of vaporization, and hydration free energy is chosen, to which the parametrization is fitted.<\/p>\n<p>The current work introduces a comprehensive computing environment (Fitting Wizard (FW)) [1] for optimizing nonbonded interactions for atomistic force fields of different qualities. The FW supports fitting of standard PC-based force fields and more physically motivated multipolar (MTP) force fields.<\/p>\n<p>[1]\u00a0<a href=\"http:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jcim.6b00280\" target=\"_blank\" rel=\"noopener noreferrer\">Florent H\u00e9din, Krystel El Hage, and Markus Meuwly, J. Chem. Inf. Model., 2016, 56 (8), pp 1479\u20131489<\/a><\/p>\n<p>For instructions concerning download, installation and use, see the following:<\/p>\n<p style=\"text-align: center;\"><a href=\"https:\/\/github.com\/MMunibas\/FittingWizard\" target=\"_blank\" rel=\"noopener noreferrer\">https:\/\/github.com\/MMunibas\/FittingWizard<\/a><\/p>\n<p style=\"text-align: center;\"><a href=\"https:\/\/github.com\/MMunibas\/FittingWizardWeb\" target=\"_blank\" rel=\"noopener noreferrer\">https:\/\/github.com\/MMunibas\/FittingWizardWeb<\/a><\/p>\n<p style=\"text-align: center;\">\n","protected":false},"excerpt":{"rendered":"<p>See [1] The quality of atomistic simulations depends decisively on the accuracy of the underlying energy function (force field). Of particular importance for condensed-phase properties are nonbonded interactions, including the electrostatic and Lennard-Jones terms. Permanent atomic multipoles (MTPs) are an extension to common point-charge (PC) representations in atomistic simulations. MTPs are commonly determined from and &#8230;<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":63,"menu_order":2,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-88","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/pages\/88","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/fhedin.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=88"}],"version-history":[{"count":5,"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/pages\/88\/revisions"}],"predecessor-version":[{"id":344,"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/pages\/88\/revisions\/344"}],"up":[{"embeddable":true,"href":"https:\/\/fhedin.com\/index.php?rest_route=\/wp\/v2\/pages\/63"}],"wp:attachment":[{"href":"https:\/\/fhedin.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=88"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}