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Version 1.9.1 Minor Release
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@j-wags j-wags released this 17 Sep 19:59
· 109 commits to master since this release
v1.9.1
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Minor changes and bugfixes since v1.9.0

Support gradients of SMIRNOFF handler attributes (Simon Boothroyd)

  • Updates the OpenFF Evaluator target so that it can correctly handle optimising handler attributes (e.g. the 1-4 scaling factor or the alpha, beta parameters of the double exponential handler)

Fixes double-wrapping of units on coordinates (Josh Horton)

  • Removes the double wrapping of the coordinates in units of angstrom which causes conversions to nanometer to go wrong.

Fixes for OpenFF toolkit 0.10.0 release (Josh Horton)

  • Updates the Smirnoff hack file to work with the newest toolkit release, introducing a new argument to the partial charge assignment methods that normalize the net charge.

Support for OpenMM 7.6 package namespace (Jeff Wagner)

  • Adds support for BOTH OpenMM >=7.6 and <7.6 package namespaces
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