diff --git a/smarty/tests/test_forcefield.py b/smarty/tests/test_forcefield.py index 92d5b6d..fe329d9 100644 --- a/smarty/tests/test_forcefield.py +++ b/smarty/tests/test_forcefield.py @@ -36,6 +36,7 @@ + @@ -355,7 +356,7 @@ def check_boxes(forcefield, description="", chargeMethod=None, verbose=False): if verbose: print('%d reference molecules loaded' % len(mols)) # Read systems. - boxes = ['ethanol_water_1_300.pdb', 'butanol_water_1_300.pdb', 'cyclohexane_water_1_300.pdb', + boxes = ['ethanol_water.pdb', 'cyclohexane_water.pdb', 'cyclohexane_ethanol_0.4_0.6.pdb', 'propane_methane_butanol_0.2_0.3_0.5.pdb'] from simtk.openmm.app import PDBFile for box in boxes: @@ -374,10 +375,10 @@ def test_create_system_boxes_features(verbose=False): for f in check_boxes(forcefield, description="to test Parm@frosst parameters with charge method %s" % str(chargeMethod), chargeMethod=chargeMethod, verbose=verbose): yield f -def test_create_system_boxes_parmatfrosst(verbose=False): +def test_create_system_boxes_smirff99Frosst(verbose=False): """Test creation of a System object from some boxes of mixed solvents to test parm@frosst forcefield. """ - forcefield = ForceField(get_data_filename('forcefield/Frosst_AlkEtOH.ffxml')) + forcefield = ForceField(get_data_filename('forcefield/smirff99Frosst.ffxml')) for f in check_boxes(forcefield, description="to test Parm@frosst parameters", verbose=verbose): yield f