def __init__(self, db_file=None):
if not db_file and db_file is not False:
db_file = os.path.join(os.path.dirname(os.path.realpath(__file__)),
os.pardir, os.pardir, 'dat', 'forcefields', 'tip3p.xml')
Forcefield.__init__(self, db_file)
self.ff_name = 'tip3p'
self.pair_style = 'lj'
self.ff_class = '1'
def __init__(self, db_file=None):
if not db_file and db_file is not False:
db_file = os.path.join(os.path.dirname(os.path.realpath(__file__)),
os.pardir, os.pardir, 'dat', 'forcefields', 'gaff.json')
Forcefield.__init__(self, db_file)
self.name = 'gaff'
self.pair_style = 'lj'
self.bond_style = 'harmonic'
self.angle_style = 'harmonic'
self.dihedral_style = 'fourier'
self.improper_style = 'cvff'
self.ff_class = '1'
def __init__(self, db_file=None):
if not db_file and db_file is not False:
db_file = os.path.join(os.path.dirname(os.path.realpath(__file__)),
os.pardir, os.pardir, 'dat', 'forcefields', 'pcff.xml')
Forcefield.__init__(self, db_file)
self.name = 'pcff'
self.ff_class = '2'
self.pair_style = 'class2'
self.bond_style = 'class2'
self.angle_style = 'class2'
self.dihedral_style = 'class2'
self.improper_style = 'class2'
self.nb_mixing = 'sixth'
def __init__(self, db_file=None):
if not db_file and db_file is not False:
db_file = os.path.join(os.path.dirname(os.path.realpath(__file__)),
os.pardir, os.pardir, 'dat', 'forcefields',
'dreiding.xml')
Forcefield.__init__(self, db_file)
self.ff_name = 'dreiding'
self.pair_style = 'buck'
self.bond_style = 'harmonic'
self.angle_style = 'harmonic'
self.dihedral_style = 'harmonic'
self.improper_style = 'harmonic'
self.ff_class = '1'
