[CP2K-user] [CP2K:19891] Umbrella Samping in CP2K
bijaya pathak
bijayapathak85 at gmail.com
Sat Feb 10 10:35:13 UTC 2024
Dear all,
Can anyone help me with how to carry out umbrella sampling in CP2K ? I have
done metadynamics previously but haven't tried Umbrella sampling. I have an
input file but i'm not sure if its correct.
My collective variable is center of mass to center of mass distance.
Thanks and regards
Bijaya
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