src.gmxio.AbInitio_GMX Class Reference

Subclass of AbInitio for force and energy matching using GROMACS. More...

Inheritance diagram for src.gmxio.AbInitio_GMX:

Collaboration diagram for src.gmxio.AbInitio_GMX:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)

Public Attributes
	engine_
	Default file names for coordinates, top and mdp files. More...

Detailed Description

Subclass of AbInitio for force and energy matching using GROMACS.

Definition at line 1626 of file gmxio.py.

Constructor & Destructor Documentation

__init__()

def src.gmxio.AbInitio_GMX.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 1627 of file gmxio.py.

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Member Data Documentation

engine_

src.gmxio.AbInitio_GMX.engine_

Default file names for coordinates, top and mdp files.

Definition at line 1632 of file gmxio.py.

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

• gmxio.py