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Commit e8baa3be authored by Jason Swails's avatar Jason Swails
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Convert 1/A to 1/nm

parent 3872f39b
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wrappers/python/simtk/openmm/app/amberprmtopfile.py
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...@@ -215,8 +215,9 @@ class AmberPrmtopFile(object): ...@@ -215,8 +215,9 @@ class AmberPrmtopFile(object):
# free space, q is the elementary charge (this number matches # free space, q is the elementary charge (this number matches
# Amber's kappa conversion factor) # Amber's kappa conversion factor)
implicitSolventKappa = 50.33355 * sqrt(implicitSolventSaltConc / solventDielectric / temperature) implicitSolventKappa = 50.33355 * sqrt(implicitSolventSaltConc / solventDielectric / temperature)
# Multiply by 0.73 to account for ion exclusions. # Multiply by 0.73 to account for ion exclusions, and multiply by 10
implicitSolventKappa *= 0.73 # to convert to 1/nm from 1/angstroms
implicitSolventKappa *= 7.3
elif implicitSolvent is None: elif implicitSolvent is None:
implicitSolventKappa = 0.0 implicitSolventKappa = 0.0
......
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