src.smirnoffio.Liquid_SMIRNOFF Class Reference

Condensed phase property matching using OpenMM. More...

Inheritance diagram for src.smirnoffio.Liquid_SMIRNOFF:

Collaboration diagram for src.smirnoffio.Liquid_SMIRNOFF:

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

Public Attributes
	engine_
	engname
	nptpfx
	nptfiles
	nvtfiles
	gas_engine_args
	scripts
	extra_output

Detailed Description

Condensed phase property matching using OpenMM.

Definition at line 448 of file smirnoffio.py.

Constructor & Destructor Documentation

__init__()

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

Definition at line 449 of file smirnoffio.py.

Here is the call graph for this function:

Member Data Documentation

engine_

src.smirnoffio.Liquid_SMIRNOFF.engine_

Definition at line 471 of file smirnoffio.py.

engname

src.smirnoffio.Liquid_SMIRNOFF.engname

Definition at line 473 of file smirnoffio.py.

extra_output

src.smirnoffio.Liquid_SMIRNOFF.extra_output

Definition at line 489 of file smirnoffio.py.

gas_engine_args

src.smirnoffio.Liquid_SMIRNOFF.gas_engine_args

Definition at line 482 of file smirnoffio.py.

nptfiles

src.smirnoffio.Liquid_SMIRNOFF.nptfiles

Definition at line 479 of file smirnoffio.py.

nptpfx

src.smirnoffio.Liquid_SMIRNOFF.nptpfx

Definition at line 475 of file smirnoffio.py.

nvtfiles

src.smirnoffio.Liquid_SMIRNOFF.nvtfiles

Definition at line 480 of file smirnoffio.py.

scripts

src.smirnoffio.Liquid_SMIRNOFF.scripts

Definition at line 484 of file smirnoffio.py.

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

• smirnoffio.py