Fixed incorrect step calculation in metadynamics (#2855)

96ef252c · peastman · GitHub · f17550bb · 96ef252c
Unverified Commit 96ef252c authored Sep 23, 2020 by peastman Committed by GitHub Sep 23, 2020
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wrappers/python/simtk/openmm/app/metadynamics.py wrappers/python/simtk/openmm/app/metadynamics.py +1 -1

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--- a/wrappers/python/simtk/openmm/app/metadynamics.py
+++ b/wrappers/python/simtk/openmm/app/metadynamics.py
@@ -164,7 +164,7 @@ class Metadynamics(object):
            if simulation.currentStep % self.frequency == 0:
                nextSteps = min(nextSteps, self.frequency)
            else:
-                nextSteps = min(nextSteps, simulation.currentStep % self.frequency)
+                nextSteps = min(nextSteps, self.frequency - simulation.currentStep % self.frequency)
            simulation.step(nextSteps)
            if simulation.currentStep % self.frequency == 0:
                position = self._force.getCollectiveVariableValues(simulation.context)