On 31/05/2011 8:50 AM, Justin A. Lemkul wrote:
One option that might be advantageous is to use the all-vs-all kernels
for a speed upgrade. You can accomplish this with:
rlist = 0
nstlist = 0
rvdw = 0
rcoulomb = 0
rgbradii = 0
pbc = no
comm-mode = angular
You'd have to run with mdrun -pd (particle decomposition), but the end
result can be quite fast and you avoid potential periodicity effects.
You don't have to select -pd, it is chosen for you by a subset of the
above combination of settings.
Mark
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