search

ReactionMechanismGenerator / RMG-Java

The Java version of RMG: Reaction Mechanism Generator
http://rmg.sourceforge.net/
MIT License
29 stars 36 forks source link

An opportunity for speedup of runs using QMTP #244

Open gmagoon opened 12 years ago

gmagoon commented 12 years ago

Just wanted to jot down an idea for speeding up RMG runs using QMTP (implementation and testing of this is currently low on my priority list). For certain problematic molecules where QMTP does not succeed using existing parameters, a large amount of time may be spent going through the ~46 QMTP attempts repeatedly as the molecule is re-encountered during the mechanism generation run (or a separate mechanism generation run, for that matter). In order to prevent these repeated attempts from happening, we could create a (empty) file [InChIKey].failure (or [InChIKey].mopacfailure and [InChIKey.g03failure]) when all existing attempts fail. Once this file is encountered in subsequent runs, it could be serve as a cue to skip the QMTP attempts and go straight to the group-additivity fallback. Granted, if the library of attempts is updated, this could prove to be problematic (by using group additivity unnecessarily) unless all the .failure files in the QMfiles folder are deleted.

nickvandewiele commented 12 years ago

Could be posted in #178 as well.