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

Mark Abraham mark.j.abraham at gmail.com
Sat May 11 20:51:07 CEST 2013

Refs 11 and 12 from section 4.9.2 of the manual have the kind of content
you are seeking, IIRC.


On Sat, May 11, 2013 at 7:29 PM, Andrew DeYoung <adeyoung at andrew.cmu.edu>wrote:

> 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
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