NICK VANDEWIELE
NICK VANDEWIELE
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...
Just a post to share my experiences with thermochemistry for polycyclics. Greg implemented the semi-empirical PM3 , molecular mechanics MM4 features. I extended Benson for polycyclics by creating a new...
Ring opening reactions by a unimolecular C-C scission lead to structures having two unpaired electrons, biradicals. If these are 1,4 biradicals, then these species quickly undergo a beta scission of...
When reading in a Restart folder containing Pdep reactions (pdepnetworks.txt, pdepreactions.txt), an unreadable line is detected and RMG crashes. Might be due to e7e56cc0? pdepnetworks.txt --- UnitsOfEa: kcal/mol NumberOfFameTemps: 8...
Rather a feature request than an issue: The families.txt file with the activated reaction families should be part of the working directory rather than the RMG folder. In this way,...
After ca. 2h30min of creating reactions for the core species (due to QM), my simulation was finally able to be solved, and then this happened: ``` The model core has...
This error occurred, after a couple hours of simulation time, leading to a crash of my simulation. Note that PressureDependence flag was turned off. The reaction is an addition of...
As of JDK1.4+ classes from the default package cannot be imported to other classes any more. This is very annoying, especially when writing unit tests that are grouped in a...