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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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Protonation/cation site searches as inputs #182

Closed Mass-Spec closed 5 months ago

Mass-Spec commented 1 year ago

Is the output of a protonation sampling job or cation binding site sampling job an appropriate input structure for a conformational search? I am getting topology change errors when doing so and I think this may be the issue.

Would it be better to run an xtb optimization on these protonated/cation-bound structures before proceeding with conformational searches?

pprcht commented 1 year ago

Hi, the output of the protonation sampling job should already be optimized at the xtb level. Maybe it is some other setting. Have you set the correct charge?

github-actions[bot] commented 5 months ago

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