Convert 1/A to 1/nm

e8baa3be · Jason Swails · 3872f39b · e8baa3be
Commit e8baa3be authored Jan 28, 2014 by Jason Swails
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wrappers/python/simtk/openmm/app/amberprmtopfile.py wrappers/python/simtk/openmm/app/amberprmtopfile.py +3 -2

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--- a/wrappers/python/simtk/openmm/app/amberprmtopfile.py
+++ b/wrappers/python/simtk/openmm/app/amberprmtopfile.py
@@ -215,8 +215,9 @@ class AmberPrmtopFile(object):
            # free space, q is the elementary charge (this number matches
            # Amber's kappa conversion factor)
            implicitSolventKappa = 50.33355 * sqrt(implicitSolventSaltConc / solventDielectric / temperature)
-            # Multiply by 0.73 to account for ion exclusions.
-            implicitSolventKappa *= 0.73
+            # Multiply by 0.73 to account for ion exclusions, and multiply by 10
+            # to convert to 1/nm from 1/angstroms
+            implicitSolventKappa *= 7.3
        elif implicitSolvent is None:
            implicitSolventKappa = 0.0