[gmx-users] Bad energy conservation.

Ram'on Garc'ia Fern'andez ramon at jl1.quim.ucm.es
Thu Dec 5 11:30:56 CET 2002

On Wed, Dec 04, 2002 at 07:57:02PM +0100, David wrote:
> if rlist < rcoul or rlist < rvdw, then a twin range setup is used, where
> long range forces (rlist < r < rvdw) are only computed when you do
> neighboursearching.

However, after hacking grompp so that it allows rlist > rvdw, I see
that increasing rvdw has no effect on the LJ energy.

What is the meaning of rlist when rlist > rvdw?
Does the interpretation of rlist depend on whether vdwtype = shift instead
of vdwtype = cut-off?


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