Commit 508f989d authored by Jason Swails's avatar Jason Swails
Browse files

Allow implicitSolventKappa to have units (it has dimensions of length) and

convert the number to pure nanometers before using it in the GB code.
parent a727539a
......@@ -859,6 +859,9 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
# Add GBSA model.
if gbmodel is not None:
# Convert implicitSolventKappa to nanometers if it is a unit.
if units.is_quantity(implicitSolventKappa):
implicitSolventKappa = implicitSolventKappa.value_in_unit(units.nanometers)
if verbose: print "Adding GB parameters..."
charges = prmtop.getCharges()
cutoff = None
......
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