[gmx-users] Conceptual question about the computational scaling of MD

[Andrew DeYoung]

Hi,

Please forgive me for this slightly off-topic question.  Suppose I use the
particle mesh Ewald algorithm for the computation of electrostatic
interactions.  It is often mentioned in the literature that the PME
algorithm scales as O(N logN), and that the electrostatic interactions are
the most computationally expensive part of MD.  Is it thus reasonable to say
that MD overall scales as O(N logN)?  Or does MD overall scale in some other
way?  I have been having difficulty finding a textbook or paper that states
or estimates the scaling of MD.

Thank you so much for your time!

Andrew DeYoung
Carnegie Mellon University