Scripts for a best handling of Gaussian output files.
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README.txt
oniomANALYSIS.tcl

README.txt

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Script developed by Henrique Silva Fernandes (henrique.fernandes@fc.up.pt | henriquefer11@gmail.com)

oniomANALYSIS allows collect information about Gaussian 09 output files (.log):
	— Energy of Low and High Level as well as Total Energy
		2 files:
				- Energy of all structures
				- Energy of optimized sutructures
	- Gaussian input files ready to strat another calculation
		2 files:
				- File with initial atomic coordinates
				- File with last atomic coordinates
	- PDB files
		4 files:
				- File with all structures
				- File with optimized structures
				- File with last structure
				- File with last optimized structure


How to use: 
	Insert follow command in shell:
		> tclsh oniomANALYSIS.tcl [A] [B]

	Where:
		[A] is a flag which defines what type of job is going to be perfomed:
			--energy 	: for energy extraction
			--gaussian 	: for Gaussian input files generation
			--pdb 		: for PDB files generation

		[B] is the Gaussian 09 output file (.log)

	For example:
		> tclsh oniomANALYSIS.tcl --energy scan.log
		or
		> tclsh oniomANALYSIS.tcl --pdb optimization.log


Todos os direitos reservados. 2015
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