def typed_ethane():
from mbuild.lib.molecules import Ethane
mb_ethane = Ethane()
oplsaa = foyer.Forcefield(name='oplsaa')
pmd_ethane = oplsaa.apply(mb_ethane)
top = from_parmed(pmd_ethane)
top.name = 'ethane'
return top
def typed_ethane(self):
from mbuild.lib.molecules import Ethane
mb_ethane = Ethane()
oplsaa = foyer.Forcefield(name='oplsaa')
# At this point, we still need to go through
# parmed Structure, until foyer can perform
# atomtyping on gmso Topology
pmd_ethane = oplsaa.apply(mb_ethane)
top = from_parmed(pmd_ethane)
return top
def typed_chloroethanol(self):
compound = mb.load('C(CCl)O', smiles=True)
oplsaa = foyer.Forcefield(name='oplsaa')
pmd_structure = oplsaa.apply(compound)
top = from_parmed(pmd_structure)
return top
def typed_methylnitroaniline(self):
compound = mb.load('CC1=C(C=CC(=C1)[N+](=O)[O-])N', smiles=True)
oplsaa = foyer.Forcefield(name='oplsaa')
pmd_structure = oplsaa.apply(compound)
top = from_parmed(pmd_structure)
return top