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choderalab / protons

OpenMM testbed for constant-pH methodologies.
http://protons.readthedocs.io/
MIT License
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Hotfix for histogram counts #132

Closed bas-rustenburg closed 5 years ago

bas-rustenburg commented 5 years ago

This fixes the bug where deviation from the target was not calculated properly upon resuming.

image

The code now resets the count whenever it reaches a new stage, and it keeps track of the histogram count when the equilibrium stage is reached. I also set the criterion to switch to equilibrium to be less tight.