[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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210415/1abcda1d/attachment.htm>

More information about the CP2K-user mailing list