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v0.10.0
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@jgreener64 jgreener64 released this 15 Apr 22:00
· 1173 commits to master since this release
v0.10.0
842ef6e
  • Loggers now also run before the first simulation step, i.e. at step 0, allowing the starting state to be recorded.
  • inject_gradients now returns general interactions in addition to atoms, pairwise interactions and specific interaction lists.
  • Steepest descent energy minimization is added via SteepestDescentMinimizer.
  • GPU support is added for potential_energy.
  • The radius_gyration function is added.
  • A kappa value for ionic screening may be given to ImplicitSolventOBC and ImplicitSolventGBN2.
  • Improvements are made to simulation setup such as allowing multiple macromolecular chains.
  • A random number generator can now be passed to Langevin, allowing reproducible simulations.
  • Gradients through the GB-Neck2 interaction are made to work on the GPU.
  • Bugs in StormerVerlet are fixed.
  • The possibility of a NaN value for the HarmonicAngle force when the angle is π is fixed.
  • A bug causing random_velocities to run slowly is fixed.
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