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OpenMMTools 0.13.0

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@Lnaden Lnaden released this 18 Aug 12:50

This release includes the following features:

  • Storage Interface module with automatic disk IO handling
  • Option for shifted or switched Reaction Field
  • LangevinSplittingDynamic MCMC move with specifiable sub step ordering
  • Nose-Hoover Chain Thermostat

Bugs fixed in this release

  • Many doc string cleanups
  • Tests are based on released versions of OpenMM
  • Tests also compare against development OpenMM, but do not fail because of it
  • Fixed bug in Harmonic Oscillator tests' error calculation
  • Default collision rate in Langevin Integrators now matches docs