Software Open Access

openforcefield/openff-forcefields: Version 2.0.0 "Sage"

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


JSON-LD (schema.org) Export

{
  "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>", 
  "license": "", 
  "creator": [
    {
      "affiliation": "@openforcefield", 
      "@type": "Person", 
      "name": "Jeff Wagner"
    }, 
    {
      "@type": "Person", 
      "name": "Matt Thompson"
    }, 
    {
      "@type": "Person", 
      "name": "David Dotson"
    }, 
    {
      "@type": "Person", 
      "name": "hyejang"
    }, 
    {
      "@type": "Person", 
      "name": "SimonBoothroyd"
    }, 
    {
      "affiliation": "@quansight", 
      "@type": "Person", 
      "name": "Jaime Rodr\u00edguez-Guerra"
    }
  ], 
  "url": "https://zenodo.org/record/5214478", 
  "codeRepository": "https://github.com/openforcefield/openff-forcefields/tree/2.0.0", 
  "datePublished": "2021-08-18", 
  "version": "2.0.0", 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.5281/zenodo.5214478", 
  "@id": "https://doi.org/10.5281/zenodo.5214478", 
  "@type": "SoftwareSourceCode", 
  "name": "openforcefield/openff-forcefields: Version 2.0.0 \"Sage\""
}
1,348
123
views
downloads
All versions This version
Views 1,34868
Downloads 1236
Data volume 24.2 MB2.1 MB
Unique views 93163
Unique downloads 936

Share

Cite as