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openforcefield/openff-forcefields: Version 2.0.0 "Sage"

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


MARC21 XML Export

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    <subfield code="a">&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;</subfield>
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