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__init__(self,
jobname,
cd_params,
force_field=minimize.OPLS_FFLD16_NAME,
ensemble="NPT",
sim_time="5000",
rand_seed="2014",
buffer_width=0.0)
Valid FF : OPLS_2005 OPLS3 CHARMM AMBER |
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| generate_complex_msj(self,
net_charge) |
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| generate_solvent_msj(self,
net_charge) |
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| generate_subjob_msj(self,
buffer_width,
MSJ_TEMPLATE=None,
net_charge=False) |
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| set_subjob_msj(self,
subjobmsj_contents,
buffer_width,
net_charge) |
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| generate_master_msj(self) |
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| modify_fep_launcher_stage(self,
raw) |
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| modify_graph_stage(self,
raw) |
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| set_box_buffer_width(self,
raw,
width) |
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| set_coul_correction(self,
raw) |
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| set_lambda_hopping(self,
raw) |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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