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Unreasonable rate rules

Open jimchu10 opened this issue 7 years ago • 0 comments
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Two rate rules in intra_H_migration were found to as a unreasonable guess: R4H_MMS;Cd_rad_out;Cs_H_out and R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe

The rate was assumed to be a constant 1e-10 s^-1 at all temperatures. I think the original purpose was to forbid those reactions since they are expected to have high barrier. However, the assumed rate was too low. Compared to the newly added rate rules or training reactions matching to same reactions, the rate can differ by 10^20 at T>1000 K. Also, it caused some unexpected route in my pathway analysis.

In addition to remove these two rules, would that be worth to go through all the families in current database? If those kind of guess exist somewhere else, we could either remove or modify them. Since now there are more rules and training reactions added (compared to the time when the guess was made), removing these guesses should not affect the estimated kinetics too much.

jimchu10 avatar Jul 11 '18 21:07 jimchu10