oniomANALYSIS

oniomANALYSIS is a TCL script that allows an easy way to extract data and handling output files from Gaussian 09 calculations.

The script allows get informations about energy about low a high levels in hybrid systems (ONIOM). In this option, scripts generates two files:

  • Energy of all structures
  • Energy of all optimized structures

oniomANALYIS allows also extract the first and last structures and write them in a new input Gaussian files in order to run a following calculation recurring to a previous calculation. In this case two files will be generated:

  • Gaussian input file of first structure
  • Gaussian input file of last structure

Moreover, you could also extract PDB files from Gaussian output files:

  • PDB file with all structures
  • PDB file with all optimized structures
  • PDB file with last structure
  • PDB 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)

Download

DOI

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