RMG-Java

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RMGVE (viewer/editor GUI) should be available for download

1

RMGVE as described at http://rmg.sourceforge.net/documentation/modification.html#viewing-a-thermo-functional-group-in-the-rmgve is apparently bundled in the 3.3 binary packages on sourceforge, but not the 4.0.1 ones. Perhaps it could be repackaged and offered as a stand-alone...

rwest

Glarborg seed mechanisms

15

Having the Glarborg seed mechanisms in an easily usable format, with documentation explaining when to use what, would be great. I assume we're talking about something like http://dx.doi.org/10.1016/j.proci.2008.06.188 I think...

rwest

number of plog rates written to pdepnetworks set to fame default

4

For now, the phrase "Could be different for seed and library reactions, but default for FAME-generated rates is probably " that was written to pdepnetworks.txt in the restart folder is...

nickvandewiele

Seed Mechanisms revisited

3

This used to be issue #147. It is now a 'pull request' - but I'm not actually requesting you pull it in to the master branch just yet.. wait until...

rwest

It seems that turning one seed mechanism with GenerateReactions: on will turn generate reactions on for all the seeds. All seeds must have GenerateReactions: off for it to actually be...

connie

For a given temperature and pressure, larger molecules are less likely to exhibit pressure dependent reaction kinetics than small molecules. Also, pressure dependence for large molecules can be very expensive...

jwallen

Apparent InChIKey collision.

10

From @rajeshdparmar > Created new species: C15H28O5(7621) > Created new forwards 1,3_Insertion_CO2 reaction: CO2(28) + C14H28O3(7186) --> C15H28O5(7621) > CRITICAL: Congratulations! You appear to have discovered the first recorded instance...

rwest

NullPointerException in jing.rxn.FastMasterEqn

8

This was reported by @rajeshdparmar in a comment to another issue, but it is an issue of its own: After pulling... I started two jobs and both are failed within...

rwest

GC overhead limit exceeded and some transport groups are not found

3

One of the runs with "PM3 and Pdep OFF" has given memory error. Also it is showing some of the transport groups are not found. This was running for last...

rajeshdparmar

PopulateReactions single species with PDep: no reactions in output.

1

The example in `$RMG/examples/PopulateReactions/input.txt` shows nButanol reacting with CH3 with pressure dependence on. If you remove the nButanol and just react CH3, then the log file includes the lines ```...

rwest