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The I-NoLLS interactive, nonlinear least squares fitting program is used as an engine for parameter refinement while" /> <meta name="robots" content="noindex" /> <title>A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field | Jean-Philip Piquemal - Academia.edu</title> <link rel="canonical" href="https://www.academia.edu/35181708/A_supervised_fitting_approach_to_force_field_parametrization_with_application_to_the_SIBFA_polarizable_force_field" /> <script async src="https://www.googletagmanager.com/gtag/js?id=G-5VKX33P2DS"></script> <script> window.dataLayer = window.dataLayer || []; function gtag(){dataLayer.push(arguments);} gtag('js', new Date()); gtag('config', 'G-5VKX33P2DS', { cookie_domain: 'academia.edu', send_page_view: false, }); gtag('event', 'page_view', { 'controller': "single_work", 'action': "show", 'controller_action': 'single_work#show', 'logged_in': 'false', 'edge': 'unknown', // Send nil if there is no A/B test bucket, in case some records get logged // with missing data - that way we can distinguish between the two cases. // ab_test_bucket should be of the form <ab_test_name>:<bucket> 'ab_test_bucket': null, }) </script> <script> var $controller_name = 'single_work'; var $action_name = "show"; var $rails_env = 'production'; var $app_rev = '49879c2402910372f4abc62630a427bbe033d190'; var $domain = 'academia.edu'; var $app_host = "academia.edu"; var $asset_host = "academia-assets.com"; var $start_time = new Date().getTime(); var $recaptcha_key = "6LdxlRMTAAAAADnu_zyLhLg0YF9uACwz78shpjJB"; var $recaptcha_invisible_key = "6Lf3KHUUAAAAACggoMpmGJdQDtiyrjVlvGJ6BbAj"; var $disableClientRecordHit = false; </script> <script> window.require = { config: function() { return function() {} } } </script> <script> window.Aedu = window.Aedu || {}; window.Aedu.hit_data = null; window.Aedu.serverRenderTime = new Date(1732383223000); window.Aedu.timeDifference = new Date().getTime() - 1732383223000; </script> <script type="application/ld+json">{"@context":"https://schema.org","@type":"ScholarlyArticle","abstract":"A supervised, semiautomated approach to force field parameter fitting is described and applied to the SIBFA polarizable force field. The I-NoLLS interactive, nonlinear least squares fitting program is used as an engine for parameter refinement while keeping parameter values within a physical range. Interactive fitting is shown to avoid many of the stability problems that frequently afflict highly correlated, nonlinear fitting problems occurring in force field parametrizations. The method is used to obtain parameters for the H2O, formamide, and imidazole molecular fragments and their complexes with the Mg(2+) cation. Reference data obtained from ab initio calculations using an auc-cc-pVTZ basis set exploit advances in modern computer hardware to provide a more accurate parametrization of SIBFA than has previously been available.","author":[{"@context":"https://schema.org","@type":"Person","name":"Jean-Philip Piquemal"}],"contributor":[],"dateCreated":"2017-11-18","dateModified":"2017-11-18","datePublished":"2014-01-05","headline":"A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field","inLanguage":"en","keywords":["Computational Chemistry","Water","Computer Simulation","Magnesium","THEORETICAL AND COMPUTATIONAL CHEMISTRY","Imidazoles","Parametrization"],"locationCreated":null,"publication":"Journal of computational chemistry","publisher":{"@context":"https://schema.org","@type":"Organization","name":null},"image":null,"thumbnailUrl":null,"url":"https://www.academia.edu/35181708/A_supervised_fitting_approach_to_force_field_parametrization_with_application_to_the_SIBFA_polarizable_force_field","sourceOrganization":[{"@context":"https://schema.org","@type":"EducationalOrganization","name":"sorbonne-fr"}]}</script><link rel="stylesheet" media="all" href="//a.academia-assets.com/assets/single_work_page/loswp-352e32ba4e89304dc0b4fa5b3952eef2198174c54cdb79066bc62e91c68a1a91.css" /><link rel="stylesheet" media="all" href="//a.academia-assets.com/assets/design_system/body-8d679e925718b5e8e4b18e9a4fab37f7eaa99e43386459376559080ac8f2856a.css" /><link rel="stylesheet" media="all" href="//a.academia-assets.com/assets/design_system/heading-b2b823dd904da60a48fd1bfa1defd840610c2ff414d3f39ed3af46277ab8df3b.css" /><link crossorigin="" href="https://fonts.gstatic.com/" rel="preconnect" /><link 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The I-NoLLS interactive, nonlinear least squares fitting program is used as an engine for parameter refinement while keeping parameter values within a physical range. Interactive fitting is shown to avoid many of the stability problems that frequently afflict highly correlated, nonlinear fitting problems occurring in force field parametrizations. The method is used to obtain parameters for the H2O, formamide, and imidazole molecular fragments and their complexes with the Mg(2+) cation. Reference data obtained from ab initio calculations using an auc-cc-pVTZ basis set exploit advances in modern computer hardware to provide a more accurate parametrization of SIBFA than has previously been available.","publication_date":"2014,1,5","publication_name":"Journal of computational chemistry"},"document_type":"paper","pre_hit_view_count_baseline":null,"quality":"low","language":"en","title":"A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field","broadcastable":false,"draft":null,"has_indexable_attachment":false,"indexable":true}}["work"]; window.loswp.workCoauthors = [35445]; window.loswp.locale = "en"; window.loswp.countryCode = "SG"; window.loswp.cwvAbTestBucket = ""; window.loswp.designVariant = "grid"; window.loswp.fullPageMobileSutdModalVariant = "control"; window.loswp.useOptimizedScribd4genScript = false; window.loswp.appleClientId = 'edu.academia.applesignon';</script><script defer="" src="https://accounts.google.com/gsi/client"></script><div class="loswp-grid--container"><div data-auto_select="false" data-client_id="331998490334-rsn3chp12mbkiqhl6e7lu2q0mlbu0f1b" data-landing_url="https://www.academia.edu/35181708/A_supervised_fitting_approach_to_force_field_parametrization_with_application_to_the_SIBFA_polarizable_force_field" data-login_uri="https://www.academia.edu/registrations/google_one_tap" data-moment_callback="onGoogleOneTapEvent" id="g_id_onload"></div><div class="above-fold js-swp-splash-above-fold"><div class="work-card--container js-swp-control-work-card" data-entity-id="35181708"><div class="work-cover--wrapper"><div class="work-cover--container"><div class="work-cover--no-attachment-container js-swp-splash-paper-cover"><div class="work-cover--file-icon-wrapper"><img alt="paper cover icon" src="//a.academia-assets.com/images/single_work_splash/adobe.icon.svg" /></div><div class="work-cover--title js-swp-splash-paper-cover-page-title">A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field</div><br /><div style="margin-top: 170px"><button class="work-cover--request-pdf-button js-request-pdf-button"><svg style="width: 14px; 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font-weight: 500; color: #4b4b4b;"><div class="u-textTruncate"><span itemprop="author">Jean-Philip Piquemal</span></div></div></a><script data-card-contents-for-user="35445" type="text/json">{"id":35445,"first_name":"Jean-Philip","middle_initials":null,"last_name":"Piquemal","page_name":"JeanPhilipPiquemal","domain_name":"sorbonne-fr","created_at":"2009-03-17T04:43:24.569-07:00","display_name":"Jean-Philip Piquemal","url":"https://sorbonne-fr.academia.edu/JeanPhilipPiquemal","photo":"https://0.academia-photos.com/35445/11686/18305812/s65_jean-philip.piquemal.jpg","has_photo":true,"department":{"id":2827658,"name":"Chemistry","url":"https://sorbonne-fr.academia.edu/Departments/Chemistry/Documents","university":{"id":19632,"name":"Sorbonne University","url":"https://sorbonne-fr.academia.edu/"}},"position":"Faculty Member","position_id":1,"interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry"},{"id":533,"name":"Theoretical Chemistry","url":"https://www.academia.edu/Documents/in/Theoretical_Chemistry"},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry"},{"id":2736,"name":"Molecular Dynamics Simulation","url":"https://www.academia.edu/Documents/in/Molecular_Dynamics_Simulation"},{"id":4692,"name":"Simulation (Simulation)","url":"https://www.academia.edu/Documents/in/Simulation_Simulation_"},{"id":529,"name":"Quantum Chemistry","url":"https://www.academia.edu/Documents/in/Quantum_Chemistry"}]}</script><div class="work-card--no-attachment-details"><div style="font-weight: 700; font-size: 14px;">Abstract</div><div class="work-card--abstract js-swp-splash-abstract">A supervised, semiautomated approach to force field parameter fitting is described and applied to the SIBFA polarizable force field. The I-NoLLS interactive, nonlinear least squares fitting program is used as an engine for parameter refinement while keeping parameter values within a physical range. Interactive fitting is shown to avoid many of the stability problems that frequently afflict highly correlated, nonlinear fitting problems occurring in force field parametrizations. The method is used to obtain parameters for the H2O, formamide, and imidazole molecular fragments and their complexes with the Mg(2+) cation. Reference data obtained from ab initio calculations using an auc-cc-pVTZ basis set exploit advances in modern computer hardware to provide a more accurate parametrization of SIBFA than has previously been available.</div></div><div class="request-upload--container"><p class="request-upload--title">Jean-Philip Piquemal hasn't uploaded this paper.</p><div class="request-upload--info-text"><svg aria-hidden="true" focusable="false" data-prefix="fas" data-icon="info-circle" class="request-upload--info-icon svg-inline--fa fa-info-circle fa-w-16" role="img" xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512"><path fill="currentColor" d="M256 8C119.043 8 8 119.083 8 256c0 136.997 111.043 248 248 248s248-111.003 248-248C504 119.083 392.957 8 256 8zm0 110c23.196 0 42 18.804 42 42s-18.804 42-42 42-42-18.804-42-42 18.804-42 42-42zm56 254c0 6.627-5.373 12-12 12h-88c-6.627 0-12-5.373-12-12v-24c0-6.627 5.373-12 12-12h12v-64h-12c-6.627 0-12-5.373-12-12v-24c0-6.627 5.373-12 12-12h64c6.627 0 12 5.373 12 12v100h12c6.627 0 12 5.373 12 12v24z"></path></svg><p class="no-margin hide-on-small-mobile">Let Jean-Philip know you want this paper to be uploaded.</p><p class="no-margin hide-above-small-mobile">Ask for this paper to be uploaded.</p></div><button class="work-cover--request-pdf-button small js-request-pdf-button hide-on-desktop"><svg style="width: 14px; 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