src.tinkerio.Liquid_TINKER Class Reference

Condensed phase property matching using TINKER. More...

Inheritance diagram for src.tinkerio.Liquid_TINKER:

Collaboration diagram for src.tinkerio.Liquid_TINKER:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	npt_simulation (self, temperature, pressure, simnum)
	Submit a NPT simulation to the Work Queue. More...

Public Attributes
	engine_
	engname
	nptpfx
	nptfiles
	gas_engine_args
	scripts
	extra_output
	DynDict
	DynDict_New
	last_traj

Detailed Description

Condensed phase property matching using TINKER.

Definition at line 1070 of file tinkerio.py.

Constructor & Destructor Documentation

__init__()

def src.tinkerio.Liquid_TINKER.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 1071 of file tinkerio.py.

Here is the call graph for this function:

Member Function Documentation

npt_simulation()

def src.tinkerio.Liquid_TINKER.npt_simulation	(		self,
			temperature,
			pressure,
			simnum
	)

Submit a NPT simulation to the Work Queue.

Definition at line 1111 of file tinkerio.py.

Member Data Documentation

DynDict

src.tinkerio.Liquid_TINKER.DynDict

Definition at line 1104 of file tinkerio.py.

DynDict_New

src.tinkerio.Liquid_TINKER.DynDict_New

Definition at line 1105 of file tinkerio.py.

engine_

src.tinkerio.Liquid_TINKER.engine_

Definition at line 1081 of file tinkerio.py.

engname

src.tinkerio.Liquid_TINKER.engname

Definition at line 1083 of file tinkerio.py.

extra_output

src.tinkerio.Liquid_TINKER.extra_output

Definition at line 1100 of file tinkerio.py.

gas_engine_args

src.tinkerio.Liquid_TINKER.gas_engine_args

Definition at line 1089 of file tinkerio.py.

last_traj

src.tinkerio.Liquid_TINKER.last_traj

Definition at line 1122 of file tinkerio.py.

nptfiles

src.tinkerio.Liquid_TINKER.nptfiles

Definition at line 1087 of file tinkerio.py.

nptpfx

src.tinkerio.Liquid_TINKER.nptpfx

Definition at line 1085 of file tinkerio.py.

scripts

src.tinkerio.Liquid_TINKER.scripts

Definition at line 1091 of file tinkerio.py.

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

• tinkerio.py