tautomerize failure with gff, success with other ffs

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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tautomerize failure with gff, success with other ffs #290

Closed jessbade closed 2 months ago

jessbade commented 2 months ago

I'm following example 5, with the same structure, using version 2.12.

Running: crest struc.xyz --tautomerize -gfn2 succeeds. Running: crest struc.xyz --tautomerize -gfn1 succeeds. However, crest struc.xyz --tautomer -gff errors out in protonation cycle 1 with:

Warning No "coordprot.0" file was written, it is possible that there are no suitable LP- or π-centers in the molecule. Hence the procedure could not be automatized. (sorry) Warning

pprcht commented 2 months ago

duplicate of #282

Unfortunately the force-field does not provide molecular orbitals used for finding suitable protonation sites and can not be used for -tautomerize and -protonate