Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Reaction path degeneracy not properly treated #29

Closed
jwallen opened this issue Apr 1, 2010 · 0 comments
Closed

Reaction path degeneracy not properly treated #29

jwallen opened this issue Apr 1, 2010 · 0 comments

Comments

@jwallen
Copy link
Contributor

jwallen commented Apr 1, 2010

The kinetics in the database are given on a per-reaction site basis because the reaction path degeneracy varies with the species involved. To correct for this, we need to multiply the rate from the database by the reaction path degeneracy. But how do we determine this degeneracy?

It may be possible to do this at the reaction generation step, as RMG will automatically generate all of the degenerate reactions. However, we must be careful to not generate the reactions again in a later step. For example, the reaction A -> B can be generated either by reaction of A or reaction of B.

@connie connie closed this as completed Jan 30, 2015
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

2 participants