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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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    "description": "<p>This force field is identical to <code>2.0.0-rc.2 Sage</code> except that:</p>\n<ul>\n<li>The parameter IDs have been renumbered to be sequential in all sections (for example, <code>t70d</code> is now <code>t79</code>). For more information see <a href=\"https://github.com/openforcefield/openff-sage/pull/1\">https://github.com/openforcefield/openff-sage/pull/1</a></li>\n<li>The <code>openff_unconstrained-2.0.0.offxml</code> file has had TIP3P geometry constraints added, but all other hydrogen bonds remain unconstrained. </li>\n<li>Formatting cleanup and cosmetic changes</li>\n</ul>\n<p>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.</p>", 
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Data volume 24.2 MB2.1 MB
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