From 33cbda3c525f57ab4fed75eae1d273e042dce96d Mon Sep 17 00:00:00 2001 From: Sevy Harris Date: Tue, 12 Nov 2024 10:02:53 -0500 Subject: [PATCH] fix barrier on library reactions if they're surface being scaled from one metal to another --- rmgpy/rmg/model.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 1ab45dc67c..7c2f5c5c88 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -548,6 +548,10 @@ def make_new_reaction(self, forward, check_existing=True, generate_thermo=True, # correct barrier heights of estimated kinetics if isinstance(forward, (TemplateReaction, DepositoryReaction)): # i.e. not LibraryReaction forward.fix_barrier_height() # also converts ArrheniusEP to Arrhenius. + elif isinstance(forward, LibraryReaction) and forward.is_surface_reaction(): + # do fix the library reaction barrier if this is scaled from another metal + if any(['Binding energy corrected by LSR' in x.thermo.comment for x in forward.reactants + forward.products]): + forward.fix_barrier_height() if self.pressure_dependence and forward.is_unimolecular(): # If this is going to be run through pressure dependence code,