[CP2K-user] [CP2K:18580] Mapping fragments in mixed force calculations

Josh W jwheels91 at gmail.com
Thu Mar 23 02:39:18 UTC 2023


Hello,

I am trying to perform an ONIOM type calculation. I am getting errors 
related to how I am mapping my fragments and I'm not sure what's wrong.

I have two questions:

1) How do I solve the issue with mapping my fragments?

2) Is this a reasonable setup for an ONIOM calculation in CP2K?

Thanks!

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