Large-Scale MD for Coulomb Forces



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 -AatT-
 sbchm1.chem.sunysb.edu"