[gmx-users] Bad energy conservation.
David van der Spoel
spoel at xray.bmc.uu.se
Thu Dec 5 15:38:11 CET 2002
On Thu, 2002-12-05 at 14:20, Ram'on Garc'ia Fern'andez wrote:
> 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.
no because interaction are computed up until rvdw only.
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Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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