From chemistry-request@ccl.net Tue Feb 25 15:53:11 1992
Date:    Tue, 25 Feb 1992 14:43:39 -0500 (EST)
From: GIVEN@sbchm1.chem.sunysb.edu
Subject: Large-Scale MD for Coulomb Forces
To: chemistry@ccl.net
Status: R

Dear Friends,
  Several people that responded to my request for an implementation of the 
Greengard-Rokhlin algorithm expressed great interest in the possibility of 
a FAST algorithm for doing the Coulomb calculations in MD simulation of 
atomic systems. In response to two requests for more detailed descriptions of 
the algorithm, I note the following:

1. "A Fast Algorithm for Particle Simulations", L. Greengard and V. Rokhlin, J. 
Comp. Physics, {\bf 73}, 325 (1987)
2. "Vectorization of a Tree Code", J. Makino, J. Comp. Physics, {\bf 87}, 148 
(1990)
3. J. Barnes and P. Hut, Nature, {\bf 324}, 446 (1986)

  The #2 article above discusses the possibility of an efficient vector code 
for this task. I still don't know of any implementation of this kind (but
promise to pass that knowledge on if I receive it.)

                                         Best Wishes,
                                         Jim Given
                                         in%"given@sbchm1.chem.sunysb.edu"