NEB with qmmm

ivaylo ivo6i... at gmail.com
Tue Jun 8 04:14:02 CEST 2010


Hello all,
I would like to ask if anyone could give me pointers on
how to use BAND calculations with QMMM in cp2k.
The regtests in the NEB directory are all classical.
Specifically, how do you select only a subset of the atoms
(the QM atoms or ideally a custom subset of the QM atoms)
to be part of the BAND. Thanks a lot.

--Ivaylo


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