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Published June 25, 2019 | Version 1.0.9
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openforcefield/smirnoff99Frosst: Version 1.0.9

  • 1. University of California, Irvine
  • 2. Mobley Group, University of California, Irvine
  • 3. @choderalab
  • 4. @MobleyLab

Description

Addresses #89: Fixes torsion t56, where SMIRKS [!1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4] should be [!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]. The first means "not an isotope with mass 1" (!1), but we intend for it to apply to all hydrogens, so it has been changed to !#1.

Files

openforcefield/smirnoff99Frosst-1.0.9.zip

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