[dnd] About fast multipole algorithm

[SooHaeng Yoo]

On Thu, 10 Jun 1999, Justin Bradford wrote:

> Do you use a fast multipole algorithm or
> something related? They are nearly O(N) for the number of molecules in the
> simulation.  Furthermore, a group at Duke has done a lot of research on
> the topic and come up with a distributable parallel version. Both SIgMA
> and NAMD use  their library. I'll check the license on it, but regardless,
> the algorithm is well documented and it would be possible to reimplement.
> 
> This is the homepage for the Duke library.
> http://www.ee.duke.edu/Research/SciComp/Docs/Dpmta/

 I used the combination of verlet and cell lists (Ref: Understanding
Molecular Simulation by Frenkel & Smit, Appendix C). The source file is
cell.c at $(dnd top dir)/workspaces/md/src.

 Currently I didn't include the long-range interactions. 

 If I have enough time, I will make the interface codes between DPMTA
and DND.

 From SooHaeng Yoo