[gmx-users] Bad energy conservation.

[David van der Spoel]

On Thu, 2002-12-05 at 14:57, Anton Feenstra wrote:
> 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!

rlist < rvdw : twin - range
rvdw < rlist : cut-off att rvdw, rest is ignored.
> 
> -- 
> Groetjes,
> 
> Anton
>  ________ ___________________________________________________________
> |        | Anton Feenstra                                            |
> | .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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-- 
Groeten, David.
________________________________________________________________________
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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