src.smirnoffio.AbInitio_SMIRNOFF Class Reference

Force and energy matching using OpenMM. More...

Inheritance diagram for src.smirnoffio.AbInitio_SMIRNOFF:

Collaboration diagram for src.smirnoffio.AbInitio_SMIRNOFF:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	submit_jobs (self, mvals, AGrad=False, AHess=False)
def	smirnoff_update_pgrads (self)
	Update self.pgrads based on smirks present in mol2 files. More...

Public Attributes
	engine_
	Default file names for coordinates and key file. More...
	pgrad

Detailed Description

Force and energy matching using OpenMM.

Definition at line 495 of file smirnoffio.py.

Constructor & Destructor Documentation

__init__()

def src.smirnoffio.AbInitio_SMIRNOFF.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 496 of file smirnoffio.py.

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Member Function Documentation

smirnoff_update_pgrads()

def src.smirnoffio.AbInitio_SMIRNOFF.smirnoff_update_pgrads

(

self

)

Update self.pgrads based on smirks present in mol2 files.

This can greatly improve gradients evaluation in big optimizations

Note

1. This function assumes the names of the forcefield parameters has the smirks as the last item
2. This function assumes params only affect the smirks of its own. This might not be true if parameter_eval is used.

Definition at line 523 of file smirnoffio.py.

submit_jobs()

def src.smirnoffio.AbInitio_SMIRNOFF.submit_jobs	(		self,
			mvals,
			AGrad = False,
			AHess = False
	)

Definition at line 508 of file smirnoffio.py.

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Member Data Documentation

engine_

src.smirnoffio.AbInitio_SMIRNOFF.engine_

Default file names for coordinates and key file.

Definition at line 504 of file smirnoffio.py.

pgrad

src.smirnoffio.AbInitio_SMIRNOFF.pgrad

Definition at line 542 of file smirnoffio.py.

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The documentation for this class was generated from the following file:

• smirnoffio.py