[CP2K-user] [CP2K:19673] QMMM potential quesion

[JayLIN]

Dear cp2k developers and users,

Thank you for your attention!

I am aware of that the QM/MM potential energy of the whole system is a sum 
of the MM energy terms, QM energy terms and QM/MM coupling terms as shown 
in the equation 1. And for the QM/MM coupling term, the electrostatic 
potential energy can be expressed as equation 2. I am wondering *how I 
could get the electrostatic potential energy or electrostatic potential in 
term of each atom in MM subsystem in cp2k QMMM simulation which is related 
to equation 2.*

Regards,
Jay


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