Detailed description |
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Calling reinitialize() in OpenMMContext object also resets random number sequences of Langevin integrators or Andersen thermostats. If reinitialize() is called periodically, this will cause the same net forces to act on the system, this will cause the system to behave in strange, non-random ways, such as a protein rapidly unfolding.
If this is the intended behavior, a caution should be added to the API documentation.
If this is not the intended behavior, it should be changed.
It must be decided whether the intention of reinitialize() is to reset *all* behavior back to the initial specification, or to simply push out updates to force parameters (as the documentation suggests).
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