QMMM in cp2k
Geng Sun
sungen... at gmail.com
Fri Jul 3 05:35:00 UTC 2015
Hello everyone
I want to study supported metal cluster using molecular dynamics.
Here, the substrate is represented by a slab which is metal oxide, and
the metal cluster is put on the surface of the slab.
I want to use the QMMM to reduce the computational cost by using the
force field to describe the interaction of the bottom layers of slab
model. The upper layers of slab
and the metal atoms are left for DFT.
Is that possible for CP2K to do the QMMM simulation in such case? If so,
what is the most relevant parameters.
Thanks in advance !
Geng Sun
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