[CP2K-user] [CP2K:18592] Re: Mapping fragments in mixed force calculations

Marcella Iannuzzi marci.akira at gmail.com
Thu Mar 30 10:43:45 UTC 2023

Hi ..

The input seems OK
>From the error message it is possible that there is an inconsistency 
between the number of atoms effectively found in subsystem 1 
with respect to what defined as FRAGMENT 


On Thursday, March 23, 2023 at 3:39:18 AM UTC+1 Josh W wrote:

> 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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