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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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NCI - how to study an ion -water cluster? #267

Closed johnwkeller54 closed 1 month ago

johnwkeller54 commented 7 months ago

I started "crest --nci" with an sdf file with a non-zero formal charge on O (OH- ion), but this was ignored and an OH radical-water cluster was obtained. How do you specify, or indeed, can you specify, and ionic state?

pprcht commented 7 months ago

with --chrg -1

johnwkeller54 commented 7 months ago

Philipp Pracht says " with --chrg -1 " parameter. Thanks!

github-actions[bot] commented 1 month ago

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.

johnwkeller54 commented 1 month ago

ok

On Fri, Aug 16, 2024 at 5:13 PM github-actions[bot] < @.***> wrote:

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.

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