Commit 4c24a43e authored by Jason Swails's avatar Jason Swails
Browse files

Apparently 1/u.nanometers is a quantity rather than a unit, so the command:

implicitSolventKappa = implicitSolventKappa.value_in_unit(1/units.nanometers)

will always fail. The only solution I've found is to take the unit of the
quantity. i.e.:

implicitSolventKappa = implicitSolventKappa.value_in_unit((1/units.nanometers).unit)
parent ce46b9b0
...@@ -863,7 +863,7 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode ...@@ -863,7 +863,7 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
if gbmodel is not None: if gbmodel is not None:
# Convert implicitSolventKappa to nanometers if it is a unit. # Convert implicitSolventKappa to nanometers if it is a unit.
if units.is_quantity(implicitSolventKappa): if units.is_quantity(implicitSolventKappa):
implicitSolventKappa = implicitSolventKappa.value_in_unit(1/units.nanometers) implicitSolventKappa = implicitSolventKappa.value_in_unit((1/units.nanometers).unit)
if verbose: print "Adding GB parameters..." if verbose: print "Adding GB parameters..."
charges = prmtop.getCharges() charges = prmtop.getCharges()
cutoff = None cutoff = None
......
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