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__init__(self,
jobname,
cd_params,
structure_fname,
force_field='OPLS2.1',
ensemble='NPT')
Valid FF : OPLS_2005 OPLS2.1 CHARMM AMBER |
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| generate_subjob_msj(self,
fname,
buffer_width,
MSJ_TEMPLATE=None,
net_charge=False) |
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| generate_master_msj(self) |
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| modify_fep_launcher_stage(self,
raw) |
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| modify_multisim_stage(self,
raw) |
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| modify_graph_stage(self,
raw) |
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| get_total_proc(self,
net_charge=False) |
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| set_mapper_rules(self,
raw) |
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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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