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Version 0.0.4

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@davidlmobley davidlmobley released this 01 Mar 21:12
0.0.4
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DOI

Most significantly, this release adds a small but nonzero set of LJ parameters to smirnoff99Frosst, as per (soon forthcoming) SMIRNOFF paper draft/discussion. Additional changes are:

  • Minor fixes to cyclobutane parameters in smirnoff99Frosst
  • Versioneer support
  • Documentation via sphinx
  • Rename .ffxml files to .offxml to avoid confusion with "normal" OpenMM .ffxml files, which are a totally different format
  • Remove wildcard generics from smirnoff99Frosst; add a separate .offxml file with (improved) generics in case anyone wants to use these.
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