Removing DFTB interaction between particular atoms?
rasole... at gmail.com
Wed Nov 5 16:35:51 CET 2014
I'm trying to perform a calculation to replicate a MD paper on CP2K using
DFTB to see if the findings still hold (out of curiosity). In this paper, a
crack is imposed on graphene by removing explicitly atoms from the
material. I want to do this a little differently by turning off
interactions between two neighboring carbon atoms. My system has around
7000 carbon atoms, and I want to forcefully zero any interactions between
two adjacent C atoms. I searched around the documentation, but I couldn't
find a great way to do this. Is it possible for someone to let me know if
this is possible in CP2K, and if it is not, if it could be coded in
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