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.