[gmx-users] Bad energy conservation.

[Anton Feenstra]

David van der Spoel wrote:
> 
> On Thu, 2002-12-05 at 14:20, Ram'on Garc'ia Fern'andez wrote:
> > 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.
> >
> no because interaction are computed up until rvdw only.

I'm loosing you there - interactions are computed up to rvdw, unless
rlist is smaller (and taking the extra range mdrun adds?). Meaning,
that whichever of rlist or rvwd is smallest, determines which interactions
are computed, right? So, when rvwd < rlist, it should depend on rvwd!

-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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