Bug fix in grid expansion

09600365 · Charlles Abreu · 7132e1d3 · 09600365
Commit 09600365 authored Mar 29, 2020 by Charlles Abreu
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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
@@ -324,7 +324,7 @@ class WellTemperedMetadynamics(Metadynamics):
        self._saveIndex = 0
        for v in variables:
            v._expanded = v.periodic and len(variables) > 1
-            v._extraWidth = min(gridExpansion, v.gridWidth) if v._expanded else 0
+            v._extraWidth = min(gridExpansion, v.gridWidth - 1) if v._expanded else 0
            extraRange = v._extraWidth*(v.maxValue - v.minValue)/(v.gridWidth - 1)
            v._actualWidth = v.gridWidth + 2*v._extraWidth
            v._actualMin = v.minValue - extraRange