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openforcefield/openff-forcefields: Version 2.0.0 "Sage"

Jeff Wagner; Matt Thompson; David Dotson; hyejang; SimonBoothroyd; Jaime Rodríguez-Guerra


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<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="DOI">10.5281/zenodo.5214478</identifier>
  <creators>
    <creator>
      <creatorName>Jeff Wagner</creatorName>
      <affiliation>@openforcefield</affiliation>
    </creator>
    <creator>
      <creatorName>Matt Thompson</creatorName>
    </creator>
    <creator>
      <creatorName>David Dotson</creatorName>
    </creator>
    <creator>
      <creatorName>hyejang</creatorName>
    </creator>
    <creator>
      <creatorName>SimonBoothroyd</creatorName>
    </creator>
    <creator>
      <creatorName>Jaime Rodríguez-Guerra</creatorName>
      <affiliation>@quansight</affiliation>
    </creator>
  </creators>
  <titles>
    <title>openforcefield/openff-forcefields: Version 2.0.0 "Sage"</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-08-18</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/5214478</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/openforcefield/openff-forcefields/tree/2.0.0</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3473553</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/openforcefield</relatedIdentifier>
  </relatedIdentifiers>
  <version>2.0.0</version>
  <rightsList>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This force field is identical to &lt;code&gt;2.0.0-rc.2 Sage&lt;/code&gt; except that:&lt;/p&gt;
&lt;ul&gt;
&lt;li&gt;The parameter IDs have been renumbered to be sequential in all sections (for example, &lt;code&gt;t70d&lt;/code&gt; is now &lt;code&gt;t79&lt;/code&gt;). For more information see &lt;a href="https://github.com/openforcefield/openff-sage/pull/1"&gt;https://github.com/openforcefield/openff-sage/pull/1&lt;/a&gt;&lt;/li&gt;
&lt;li&gt;The &lt;code&gt;openff_unconstrained-2.0.0.offxml&lt;/code&gt; file has had TIP3P geometry constraints added, but all other hydrogen bonds remain unconstrained. &lt;/li&gt;
&lt;li&gt;Formatting cleanup and cosmetic changes&lt;/li&gt;
&lt;/ul&gt;
&lt;p&gt;This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The nonbonded parameters in this force field were optimized assuming use with TIP3P water, and so TIP3P parameters are included in the force field.&lt;/p&gt;</description>
  </descriptions>
</resource>
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