gmagoon

Just wanted to follow up on this, as I now have a better picture of what is going on. I noticed that the `error` module would sometimes actually intermittently work...

sounds great...thanks very much for the additional info, John

PS...I've just spotted closed issue #133 and it sounds like the behavior is by design. So I guess my question becomes: Is there a recommended approach for filtering by score...

partially addressed by 5d1fcff087385c263053f36c2f3ec523b4fe7e86

I seem to have a similar issue. Was going to post as new issue after discussion with @jwallen, but found this similar issue and figured I'd post it here: Created...

Per discussion with @jwallen, it sounds like this may be related to use of a branch off an outdated version of the master branch...I'll pull in the most recent changes...

The file is now on github under Downloads: http://github.com/downloads/GreenGroup/RMG-Java/SolverInput.dat

Thanks Richard. Jeff, could you post the exact results you got from Windows vs. Linux?

First=number of ODESolver iterations to time point in the output Second=number of state variables or number of species...not sure off the top of my head which, but it should just...

A related potential issue involves resonant radicals like allyl (H2C=CH-CH2.). RMG will count one rotor, but one could make an argument for 0 or 2 rotors (depending on the temperature...