def testWriteCharmm27Top(self):
""" Tests writing a Gromacs topology file with CHARMM 27 FF """
top = load_file(get_fn('1aki.charmm27.top'))
self.assertEqual(top.combining_rule, 'lorentz')
GromacsTopologyFile.write(top,
get_fn('1aki.charmm27.top', written=True))
top2 = load_file(get_fn('1aki.charmm27.top', written=True))
self._charmm27_checks(top)
def test_write_amber99SBILDN(self):
""" Tests writing a Gromacs topology with multiple molecules """
top = load_file(get_fn('ildn.solv.top'))
self.assertEqual(top.combining_rule, 'lorentz')
fn = get_fn('ildn.solv.top', written=True)
GromacsTopologyFile.write(top, fn, combine=None)
top2 = load_file(fn)
self._check_ff99sbildn(top2)
self._check_equal_structures(top, top2)