From d2c07a4cb5ef9bde77b0b260d192972b0493a156 Mon Sep 17 00:00:00 2001 From: Victoria Lim Date: Fri, 6 Apr 2018 23:12:34 -0700 Subject: [PATCH] Fix typos --- The-SMIRNOFF-force-field-format.md | 2 +- openforcefield/tests/test_smirnoff.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/The-SMIRNOFF-force-field-format.md b/The-SMIRNOFF-force-field-format.md index 6cc741ea5..263cb0a92 100644 --- a/The-SMIRNOFF-force-field-format.md +++ b/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. diff --git a/openforcefield/tests/test_smirnoff.py b/openforcefield/tests/test_smirnoff.py index 2ad583ff4..f0b4d57e0 100644 --- a/openforcefield/tests/test_smirnoff.py +++ b/openforcefield/tests/test_smirnoff.py @@ -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):