back to overview<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"The picture shows the electrostatic field of a d-fructose molecule which must be reproduced in an efficient manner in a molecular dynamics simulation. Electrostatic forces dominate the long-range interactions between molecules and must be accounted for in atomistic simulations of large systems. Since these forces are required at each step in a molecular dynamics or … Continue reading Accurate Interatomic Potentials<\/span><\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":72,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-137","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/pages\/137","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/comments?post=137"}],"version-history":[{"count":3,"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/pages\/137\/revisions"}],"predecessor-version":[{"id":184,"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/pages\/137\/revisions\/184"}],"up":[{"embeddable":true,"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/pages\/72"}],"wp:attachment":[{"href":"https:\/\/www.lmp.uni-saarland.de\/index.php\/wp-json\/wp\/v2\/media?parent=137"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
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The picture shows the electrostatic field of a d-fructose molecule which must be reproduced in an efficient manner in a molecular dynamics simulation. Electrostatic forces dominate the long-range interactions between molecules and must be accounted for in atomistic simulations of large systems. Since these forces are required at each step in a molecular dynamics or Monte Carlo simulation, it is important to develop efficient methods that accurately reproduce the electrostatic fields of molecules. Traditionally, charge-equilibration, or fluctuating-charge techniques have been used to generate the electrostatic fields of molecules, yet their application remains limited due to their inaccuracy. We have developed a Split-Charge Equilibration technique, in which bond-dependent parameters are introduced into the model. The approach is more accurate than previous methods, and can be extended to address nonlocalized bond making\/breaking events (Chemistry!) in large systems.<\/p>\n