Copyright © 2002–2007 by A. Miyoshi, Univ. Tokyo
GPOP - Quick Start step-2
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GPOP - Quick Start step-2

Followings are examples of using GPOP with sample input files, for the calculation of thermodynamic functions and equilibrium constants.

Pre-processing

  1. Similar to step-1, execute gpop1scf for ethyl500.log and etlnl500.log as;
    gpop1scf ethyl500
    gpop1scf etlnl500

Preparation of GPOP format files

  1. Make sure that modification information files, ethyl500.mod, etlnl500.mod, and hatom50.mod reside in the current directory.
  2. Make modifications to ethyl500.gpo and etlnl500.gpo as;
    gpop3tst ethyl500
    gpop3tst etlnl500
  3. Create the GPOP format file for hydrogen atom as;
    gpop3atm hatom50
  4. Three GPOP-format files, ethyl500.gpo, etln500.gpo, and hatom50.gpo, are now ready for thermodynamic calculations.

Calculating thermodynamic functions for a single species

  1. To calculate the thermodynamic functions for ethyl radical, type;
    gpop4thf ethyl500
  2. A CSV-format file, ethyl500.csv, which contains the thermodynamic calculation results, should be created if the calculations were done successfully.

Calculating equilibrium constants for a reaction

  1. A reaction specification sample file, ethylCHdissoc.rxn, must be in the current directory.
  2. Invoke tstrate program as;
    tstrate ethylCHdissoc
  3. The calculated equilibrium constants can be found in a CSV-format file, ethylCHdissoc.csv.

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