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GPOP - Quick Start step-3
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GPOP - Quick Start step-3

Followings are examples of using GPOP with sample input files, for the calculation of rate constants for a reaction.

Pre-processing

  1. Similar to step-1 and -2, execute gpop1scf for etp500.log, tsho501.log, hoo500.log, and etln500.log as;
    gpop1scf etp500
    gpop1scf tsho501
    gpop1scf hoo500
    gpop1scf etln500
    Note the if you have kept etp500.gpo and etln500.gpo created in steps 1 and 2, they do not need to be regenerated.

Preparation of GPOP format files

  1. Check that the modification information files, named *.mod, corresponding to the GPOP-format files created above reside.
  2. Make modifications, similar to step-2, as;
    gpop3tst etp500
    gpop3tst tsho501
    gpop3tst hoo500
    gpop3tst etln500
    If you have kept etln500.gpo precessed by gpop3tst in step-2, it does not need to be processed again. (But it does no harm when reprocessed.)
  3. Four GPOP-format files, etp500.gpo, tsho501.gpo, hoo500.gpo, and etln500.gpo, are now ready for rate constant calculation.

Calculating rate constants for a reaction

  1. The reaction information file, EtO2concHO2elim.rxn, is required for this calculation. Then, calculation is done by;
    tstrate EtO2concHO2elim
  2. The results must be found in EtO2concHO2elim.csv.

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