From chemistry-request- at -ccl.net Wed Sep 11 02:45:17 1991
Date: Wed, 11 Sep 91 01:37:03 CDT
From: nicholas $#at#$ mulliken.mcs.anl.gov (John Nicholas)
To: chemistry&$at$&ccl.net
Subject: MD neighbor lists
Status: R

Hi. I am currently working on parallel molecular dynamics simulations
of molecular systems. I have tried various methods of forming the neighbors list, such as linked-cells and the standard
Verlet neighbors. Does anyone have a way of making the neighbor list
that they feel is particularly good for parallelism that they would
like to share? I haven't found any scheme that seems to be significantly
better than the others. Also, the neighbor list has to be made with the
exclusion of atoms that are 1-2 or 1-3 (maybe 1-4) bonded. Thanks in
advance for any suggestions. Please mail me directly because "reply"
is not working well at our site. John Nicholas
nicholas {*at*} tcg.anl.gov