A question about PME correction term in QM/MM

From: Kendall Byler (kbyler_at_polarisqb.com)
Date: Mon Apr 12 2021 - 10:58:19 CDT

Hi there!
     I'm checking to see if I am understand correctly what's happening in
PME during QM/MM from *NAMD goes quantum: An integrative suite for QM/MM
simulations*, wherein it states, " The forces and energy derived from PME
interactions between QM atoms, and between QM atoms and the surrounding
point charges are re-calculated within the QM module and subtracted from
the direct electrostatic calculations, to avoid double counting these
contributions." Is this the PMECORRENERGY term and is it correcting for
counting the self energy twice?

Thanks in advance,
Ken Byler

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