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

• Next message: jing liang: "QM/MM orbitals visualization"
• Previous message: Jérôme Hénin: "Re: An running issue in eABF-replica calculations"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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

• Next message: jing liang: "QM/MM orbitals visualization"
• Previous message: Jérôme Hénin: "Re: An running issue in eABF-replica calculations"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:11 CST