[CP2K-user] [CP2K:20486] Is this possible in CP2K?

Lenard Carroll lenardcarroll27 at gmail.com
Tue Jul 23 13:35:18 UTC 2024


Let's say I have a system of N atoms with M of them not constrained. I want 
to calculate the energy and forces of the system only considering the 
interactions between M and the N atoms, not between N atoms. Basically, can 
I exclude the interactions amongst N-M atoms? Sure this would not give you 
the correct total energy, but is this directly available in CP2K, to do 
something like this? For a purpose I want to use this for, it would 
significantly cut down on the calculation time and limit memory usage.

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