{"id":13602,"date":"2023-01-01T00:00:00","date_gmt":"2023-01-01T08:00:00","guid":{"rendered":"https:\/\/www.hmc.edu\/clinic\/?p=13602"},"modified":"2023-05-15T09:29:23","modified_gmt":"2023-05-15T16:29:23","slug":"when-is-enough-enough-estimating-sampling-convergence-in-molecular-dynamics-simulations","status":"publish","type":"post","link":"https:\/\/www.hmc.edu\/clinic\/2023\/when-is-enough-enough-estimating-sampling-convergence-in-molecular-dynamics-simulations\/","title":{"rendered":"When is Enough Enough?: Estimating Sampling Convergence in Molecular Dynamics Simulations"},"content":{"rendered":"<h2 class=\"project-sponsor-dept-year\"><span class=\"project-sponsor\">Lawrence Livermore National Laboratory<\/span> <span class=\"project-dept-year\">Mathematics\/Physics, 2022\u201323<\/span><\/h2>\n<div class=\"project-team\">\n<p><strong>Liaison(s):<\/strong> Dr. Helgi I. Ing\u00f3lfsson, Dr. Tim Carpenter<br \/>\n<strong>Advisor(s):<\/strong> Alfonso Castro<br \/>\n<strong>Students(s):<\/strong> Anya Porter (PM), Shaheen Cullen-Baratloo, Kelvin Jamison, Mihira Sogal<\/p>\n<\/div>\n<div class=\"project-abstract\">\n<p>A project at Lawrence Livermore National Lab (LLNL) uses molecular dynamics simulations to study lipid membranes and RAS, a key protein in cancer development. The goal of our Clinic project was to use LLNL\u2019s simulation data to determine when the variation from changing the lipid composition outweighs the inherent stochastic error for some representative properties. Through this analysis, we aim to provide guidance on how to efficiently use computing resources.<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Lawrence Livermore National Laboratory Mathematics\/Physics, 2022\u201323 Liaison(s): Dr. Helgi I. Ing\u00f3lfsson, Dr. Tim Carpenter Advisor(s): Alfonso Castro Students(s): Anya Porter [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[185,161],"tags":[163],"class_list":["post-13602","post","type-post","status-publish","format-standard","hentry","category-mathematics","category-physics","tag-lawrence-livermore-national-laboratory"],"acf":[],"_links":{"self":[{"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/posts\/13602","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/comments?post=13602"}],"version-history":[{"count":1,"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/posts\/13602\/revisions"}],"predecessor-version":[{"id":13627,"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/posts\/13602\/revisions\/13627"}],"wp:attachment":[{"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/media?parent=13602"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/categories?post=13602"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.hmc.edu\/clinic\/wp-json\/wp\/v2\/tags?post=13602"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}