[CP2K-user] Treating the MM partial charge in QM/MM calculations
Amami Haruka
amami... at gmail.com
Thu Apr 15 15:32:30 UTC 2021
Dear developer, I wonder if I can have some clarification with regard to
the treatment of the MM partial charge during the QM calculations when
using GEEP?
In other MD engines such as amber, we will define a cutoff region (1 nm),
where only the point charge within this sphere is taken into account during
the QM calculations.
In cp2k, we need to define a QM box (&QMMM/&CELL), so I wonder if it is the
case that only the point charge within this box is being used? Or all the
partial charge, as well as its periodic image, are being used when GEEP is
used for electrostatic embedding?
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