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v0.6.9
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@davidlmobley davidlmobley released this 06 Oct 21:34
· 354 commits to master since this release
v0.6.9
b1ed5f6

Adding a variety of new functionality and refinements, including:

  • build_mixture_prmtop now by default assumes water is intended to be TIP3P, though flexible GAFF water can still be obtained by providing an optional argument, as can other three-point water models
  • Removing some AMBER and GROMACS limitations on filenames
  • Updating openeye.get_charges to apply the charges to the provided conformer rather than obliterating it
  • Bugfixes
  • Fixes for Windows
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