Fix funnel range used in correction calculation. [closes #246]

OpenBioSim · Feb 22, 2024 · c8eba8d · c8eba8d
1 parent d94c19b
commit c8eba8d
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/python/BioSimSpace/Metadynamics/CollectiveVariable/_funnel.py b/python/BioSimSpace/Metadynamics/CollectiveVariable/_funnel.py
@@ -592,7 +592,7 @@ def getCorrection(
         volume = _Volume(_math.pi * result, "nanometers cubed")
 
         # Estimate the average area of the restraint (in Angstrom squared).
-        area = (volume / proj_max).angstroms2()
+        area = (volume / (proj_max - proj_min)).angstroms2()
 
         # Compute the correction. (1/1660 A-3 is the standard concentration.)
         correction = _Energy(_math.log((area / 1660).value()), "kt")

diff --git a/python/BioSimSpace/Sandpit/Exscientia/Metadynamics/CollectiveVariable/_funnel.py b/python/BioSimSpace/Sandpit/Exscientia/Metadynamics/CollectiveVariable/_funnel.py
@@ -592,7 +592,7 @@ def getCorrection(
         volume = _Volume(_math.pi * result, "nanometers cubed")
 
         # Estimate the average area of the restraint (in Angstrom squared).
-        area = (volume / proj_max).angstroms2()
+        area = (volume / (proj_max - proj_min)).angstroms2()
 
         # Compute the correction. (1/1660 A-3 is the standard concentration.)
         correction = _Energy(_math.log((area / 1660).value()), "kt")