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