[CP2K-user] [CP2K:19668] Quantitative analysis of isosurface and molecular surface

[JayLIN]

Dear cp2k developers and users,

Thank you for your attention.

I have a question about quantitative analysis of QMMM potential cube 
file(INP/FORCE_EVAL/QMMM/PRINT/POTENTIAL). A molecule with 53 atoms was set 
as QM part, and two Cl- ion and 1010 water molecules was set as MM part. 
After using "INP/FORCE_EVAL/QMMM/PRINT/POTENTIAL", I got a cube file and 
opened it with vmd shown as followed: the molecule in the center is the one 
in QM system.

How could I quantitatively analyze the isosurface and the electrostatic 
potential on the water molecule surface?

I appreciate your assistance and patience in advance!

Regards,
Jay
 

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