Include numerical value of pi

6bdf834a · jchodera · 38ea6054 · 6bdf834a
Commit 6bdf834a authored Mar 14, 2017 by jchodera
Show whitespace changes
Inline Side-by-side

Showing with 1 addition and 0 deletions

wrappers/python/simtk/openmm/app/charmmpsffile.py wrappers/python/simtk/openmm/app/charmmpsffile.py +1 -0

No files found.
--- a/wrappers/python/simtk/openmm/app/charmmpsffile.py
+++ b/wrappers/python/simtk/openmm/app/charmmpsffile.py
@@ -910,6 +910,7 @@ class CharmmPsfFile(object):
        energy_function  = 'k*dtheta_torus^2;'
        energy_function += 'dtheta_torus = dtheta - floor(dtheta/(2*pi)+0.5)*(2*pi);'
        energy_function += 'dtheta = theta - theta0;'
+        energy_function += 'pi = %f;' % pi
        force = mm.CustomTorsionForce(energy_function)
        force.addPerTorsionParameter('k')
        force.addPerTorsionParameter('theta0')