>On Tue, May 23, 2023, Alan Chien via AMBER wrote:
>
>I'm trying to determine the details of the QMMM coupling scheme used in the
>sander module when doing semi-empirical (PM6, AM1, etc) calculations.
>Specifically, the manual doesn't detail the form of h_core in equation
>10.3.
Sorry: I didn't read your email carefully enough, and answered too soon.
You did make clear that you were looking at Eq. 10.3 in the Reference
Manual.
I think h_core in Eq. 10.3 is just 1/r_qm. That is, one just has the
Coulomb interaction between Q_m, the charge on MM atom "m", and Z_q, which
is the nuclear charge minus the core charge on QM atom "q".
...hope this helps....dac
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Received on Wed May 24 2023 - 07:00:02 PDT
