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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

Turn of truncation of structure #310

Closed tanoury1 closed 10 months ago

tanoury1 commented 1 year ago

Hi, I'm using autoDE for a rather large system (MW: ~1200). The code is truncating my molecule. How can I turn this off?

Thanks, Jerry

t-young31 commented 1 year ago

Hi! You should be able to effectivley turn this off by setting Config.min_num_atom_removed_in_truncation to a large number, defined here. e.g.

>>> import autode as ade
>>> ade.Config.min_num_atom_removed_in_truncation = 10000
t-young31 commented 10 months ago

I hope my comment resolved this. Please feel free to reopen if not