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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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output files meaning #227

Closed cassguff closed 3 months ago

cassguff commented 9 months ago

Do you have documentation somewhere for what each of the output files mean? In particular, I would like to know the difference between cre_degen and cre_degen2, as well as what cre_members is.

pprcht commented 9 months ago

We have some description of input file formats, but not for output files. Would be a good idea actually. cre_degen and cre_degen2 store the same type of information, i.e. the number of rotamers per conformer, but are written under different condition. cre_members is used for internal bookkeeping while building crest_conformers.xyz from crest_rotamers.xyz.

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