[CP2K-user] [CP2K:20415] QM charges in QM/MM ordered by atom index

[Matthijs Hakkennes]

Dear CP2K developers,

I want to compare forces and charges between a full QM and a QM/MM 
simulation of a solvated ruthenium complex. The full QM simulation 
generates a Mulliken charge file based on the atom order, where each atom 
is an unique kind. However, the QM/MM simulation generates a Mulliken 
charge file where the atom order does not correspond with the input PDB. 
Instead all atoms are ordered based on the atom kind, which makes it 
impossible to perform a comparison between the two simulations. 

How can I generate a Mulliken charge file in a QM/MM simulation where the 
atom order of the input structure is kept the same, or where the atom index 
in the Mulliken file corresponds to that in the input PDB, so that I can 
easily compare the two simulations with each other. 

My input file, the full QM Mulliken file and the QM/MM Mulliken file can be 
found in the attachements.

Many thanks in advance.

Kind regards,

Matthijs Hakkennes 

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