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Supplementary Information for Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS

Szilárd Páll


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  <identifier identifierType="DOI">10.5281/zenodo.3893789</identifier>
  <creators>
    <creator>
      <creatorName>Szilárd Páll</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-0603-5514</nameIdentifier>
      <affiliation>PDC, KTH</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Supplementary Information for Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2020</publicationYear>
  <subjects>
    <subject>GROMACS</subject>
    <subject>molecular dynamics</subject>
    <subject>benchmarks</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2020-06-14</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3893789</alternateIdentifier>
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    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3893788</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Supplementary information for&lt;br&gt;
P&amp;aacute;ll, S., Zhmurov, A., Bauer, P., Abraham, M., Lundborg, M., Gray, A., Hess, B, &amp;amp; Lindahl, E.. (2020). Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS. The Journal of Chemical Physics, 2020&lt;/p&gt;

&lt;p&gt;Contains benchmark methodology description as well as all inputs used in the application performance benchmarks included the paper.&lt;/p&gt;</description>
  </descriptions>
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