[gmx-users] Bad energy conservation.

[K.A. Feenstra]

Ram'on Garc'ia Fern'andez wrote:
> On Thu, Dec 05, 2002 at 11:45:02AM +0100, Anton Feenstra wrote:
> 
>>Not to my knowledge. 
>>rlist is the distance for inclusion in the neighborlist, and the
>>corresponding interactions, that are outside rvdw/rcoul will be 
>>calculated each nstlist steps.
> 
> 
> No.
> The reason for needed rlist > rvdw is that otherwise there will be
> errors because the neighbour list is not updated, that is, there are
> atoms that should be in the neighbour list that aren't. This can be

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.

IIRC mdrun already adds a certain margin (0.5 nm?) to rlist while
constructing the neighborlist. Under normal circumstances that should
be enough to compensate for the cut-off diffusional artifact (which you
described). Then, at each timesep only those interactions that are
actually inside rlist are calculated.


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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