[gmx-users] Bad energy conservation.
Ram'on Garc'ia Fern'andez
ramon at jl1.quim.ucm.es
Thu Dec 5 14:20:53 CET 2002
On Thu, Dec 05, 2002 at 01:39:40PM +0100, K.A. Feenstra wrote:
> Yes - but that is not what I meant to say. My 'no' was in reply to
> whether rlist means something different when using 'shift' i.s.o.
> 'cut-off' Coul&vdw.
I have just made a small test that demonstrate that using 'shift' gives
a different meaning than 'cut-off'.
With 'shift' and rvdw < rlist, an increase in rvdw does modify the energy.
This the expected behaviour.
With 'cut-off' and rvdw < rlist, an increase in rvdw does not modify the energy.
This is a counterintuitive behaviour.
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