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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher-id">najo</journal-id><journal-title-group><journal-title xml:lang="en">Nanosystems: Physics, Chemistry, Mathematics</journal-title><trans-title-group xml:lang="ru"><trans-title>Наносистемы: физика, химия, математика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2220-8054</issn><issn pub-type="epub">2305-7971</issn><publisher><publisher-name>Университет ИТМО</publisher-name></publisher></journal-meta><article-meta><article-id custom-type="elpub" pub-id-type="custom">najo-1103</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>PHYSICS</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ФИЗИКА</subject></subj-group></article-categories><title-group><article-title>Accurate energy conservation in molecular dynamics simulation</article-title><trans-title-group xml:lang="ru"><trans-title></trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Zolotov</surname><given-names>O. A.</given-names></name></name-alternatives><bio xml:lang="en"><p>79 Svobodny Prospect, Krasnoyarsk 6</p></bio><email xlink:type="simple">ozolot_@mail.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Zalizniak</surname><given-names>V. E.</given-names></name></name-alternatives><bio xml:lang="en"><p>79 Svobodny Prospect, Krasnoyarsk 660041</p></bio><email xlink:type="simple">vzalizniak@sfukras.ru</email><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="en">Siberian Federal University<country>Russian Federation</country></aff></aff-alternatives><pub-date pub-type="collection"><year>2013</year></pub-date><pub-date pub-type="epub"><day>17</day><month>08</month><year>2025</year></pub-date><volume>4</volume><issue>5</issue><elocation-id>657–669</elocation-id><permissions><copyright-statement>Copyright &amp;#x00A9; Zolotov O.A., Zalizniak V.E., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Zolotov O.A., Zalizniak V.E.</copyright-holder><copyright-holder xml:lang="en">Zolotov O.A., Zalizniak V.E.</copyright-holder><license license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://nanojournal.ifmo.ru/jour/article/view/1103">https://nanojournal.ifmo.ru/jour/article/view/1103</self-uri><abstract><p>In molecular dynamics, Hamiltonian systems of differential equations are numerically integrated using some symplectic method. Symplectic integrators are simple algorithms that appear to be wellsuited for large scale simulations. One feature of these simulations is that there is an unphysical drift in the energy of the system over long integration periods. A drift in the energy is more obvious when a relatively long time step is used. In this article, a special approach, based on symplectic discretization and momenta corrections, is presented. The proposed method conserves the total energy of the system over the interval of simulation for any acceptable time step. A new approach to perform a constanttemperature molecular dynamics simulation is also presented. Numerical experiments illustrating these approaches are described.</p></abstract><kwd-group xml:lang="en"><kwd>Hamiltonian systems</kwd><kwd>symplectic numerical methods</kwd><kwd>energy conservation</kwd><kwd>molecular dynamics</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">C.J. Budd, M.D. Piggott. Geometric integration and its applications. Handbook of Numerical Analysis, XI, NorthHolland, Amsterdam, P. 35–139 (2003).</mixed-citation><mixed-citation xml:lang="en">C.J. Budd, M.D. Piggott. Geometric integration and its applications. Handbook of Numerical Analysis, XI, NorthHolland, Amsterdam, P. 35–139 (2003).</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">E. Hairer, C. Lubich, G. Wanner. Geometric Numerical Integration. 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