Cutoff radius for electrostatic embedding in QM/MM calculations

From: Agisilaos Chantzis (agisilaos.chantzis_at_gtn.ai)
Date: Wed Sep 05 2018 - 10:21:23 CDT

Dear all,

In the QM/MM implementation of NAMD it is documented that in the
electrostatic embedding of QM part an effective cutoff radius is used
(rmax) to decide which MM partial charges will be included in the QM
calculations. What I could not really find documented is how this cutoff
is chosen and whether it can be modified so as to asses it's influence
on the accuracy of the calculations. Since the long range electrostatic
interactions should not be abruptly cut in general, how is the use of
this rmax cutoff justified in the description of the electrostatic
environment of the QM part?

Sincerely,

Agisilaos Chantzis

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