How to set the temperature of --NCI mode

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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Open Wen-Xuan-Wang opened 1 week ago

Wen-Xuan-Wang commented 1 week ago

When I am trying to explorer the NCI cluster with --NCI mode. I found that the temperature was set at 300 K. How can I set it into 400 K?

pprcht commented 1 week ago

--mdtemp 400