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Fix typos
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vtlim committed Apr 7, 2018
1 parent a3358d4 commit d2c07a4
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2 changes: 1 addition & 1 deletion The-SMIRNOFF-force-field-format.md
@@ -1,4 +1,4 @@
# The SMIRks Native Open Force Field (SMIRNOFF) v0.1
# The SMIRKS Native Open Force Field (SMIRNOFF) v0.1

The SMIRNOFF format is based on the [`OpenMM`](http://openmm.org) [`ForceField`](http://docs.openmm.org/7.0.0/api-python/generated/simtk.openmm.app.forcefield.ForceField.html#simtk.openmm.app.forcefield.ForceField) class and provides an XML format for encoding force fields based on [SMIRKS](http://www.daylight.com/dayhtml/doc/theory/theory.smirks.html)-based chemical perception.
While designed for [`OpenMM`](http://openmm.org), parameters encoded in this format can be applied to systems and then these systems converted via [`ParmEd`](http://parmed.github.io/ParmEd) and [`InterMol`](https://github.com/shirtsgroup/InterMol) for simulations in a variety of other simulation packages.
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2 changes: 1 addition & 1 deletion openforcefield/tests/test_smirnoff.py
Expand Up @@ -526,7 +526,7 @@ def test_improper(verbose = False):

# Check that torsional energies the same to 1 in 10^6
rel_error = np.abs(( g0['torsion']-g1['torsion'])/ g0['torsion'])
if rel_error > 6e-3: #Note that this will not be tiny because we use six-fold impropers and they use a single improper
if rel_error > 6e-3: #Note that this will not be tiny because we use three-fold impropers and they use a single improper
raise Exception("Improper torsion energy for benzene differs too much (relative error %.4g) between AMBER and SMIRNOFF." % rel_error )

def test_improper_pyramidal(verbose = False):
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