[gmx-users] Bad energy conservation.
Ram'on Garc'ia Fern'andez
ramon at jl1.quim.ucm.es
Wed Dec 4 20:33:41 CET 2002
On Wed, Dec 04, 2002 at 07:22:21PM +0100, David wrote:
> rlist is the radius for neighboursearching, however rvdw is the max
> distance for vanderwaals calculations and rcoulomb for coulomb.
Then, I understand that rlist should be higher than both rcoulomb
and rvdw, so that when the forces are evaluated atoms outside these
cutoffs can be discarded. By contrast, if rlist is lower than rcoulomb
then some atoms will no be taken into account when they should.
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