def __init__(self, atoms, timestep=None, trajectory=None, dt=None,
**kwargs):
VelocityVerlet.__init__(self, atoms, timestep, trajectory, dt=dt)
OTF.__init__(self, **kwargs)
self.md_engine = 'VelocityVerlet'
def __init__(self, atoms, timestep=None, temperature=None, friction=None,
trajectory=None, **kwargs):
Langevin.__init__(self, atoms, timestep, temperature, friction)
OTF.__init__(self, **kwargs)
self.md_engine = 'Langevin'
def __init__(self, atoms, timestep, temperature, taut, fixcm=True,
trajectory=None, **kwargs):
NVTBerendsen.__init__(self, atoms, timestep, temperature, taut,
fixcm, trajectory)
OTF.__init__(self, **kwargs)
self.md_engine = 'NVTBerendsen'
def __init__(self, atoms, timestep, temperature, externalstress,
ttime, pfactor, mask=None, trajectory=None, **kwargs):
NPT.__init__(self, atoms, timestep, temperature,
externalstress, ttime, pfactor, mask,
trajectory)
OTF.__init__(self, **kwargs)
self.md_engine = 'NPT'
def __init__(self, atoms, timestep, temperature, taut=0.5e3,
pressure=1.01325, taup=1e3,
compressibility=4.57e-5, fixcm=True, trajectory=None,
**kwargs):
NPTBerendsen.__init__(self, atoms, timestep, temperature, taut,
pressure, taup,
compressibility, fixcm, trajectory)
OTF.__init__(self, **kwargs)
self.md_engine = 'NPTBerendsen'