Thank you for your answer.
However, I think I didn't ask clearly.
When I said 'cut-off', it means the value of the convergence.
<convergence_check>default</convergence_check>
<convergence_check_options>
<limit>0.001</limit> <======== This value!
<name_glob>*.conv</name_glob>
</convergence_check_options>
I want to know how small the limit should be to obtain reasonable rdf.
And the first question is also about the calculation of that convergence
value.
Thank you.
Soree Kim.
2012년 7월 27일 금요일 오후 7시 33분 13초 UTC+9, Victor Rühle 님의 말:
>
> Hey,
>
> by default, the iterations stop after the maximum number of iterations
> has been reached. If you want a real convergence check, e.g. if the
> distributions match, you will have to add that to your options.xml. In
> particular, check the options
>
> cg.inverse.convergence_check.type
> and also add convergence to postadd.
>
> I just realized the documentation on that is not very good and I had
> to lookup in the code again. I will add a section to the manual.
>
> About the cutoff: there are different oppinions on how to best choose
> the cutoff. It depends on the system, we usually choose where the RDF
> has a maximum (-> minimum in the potential) and is already close to
> one. For water that was around 0.9nm, for methanol around 1.54. You
> can check the tutorials to get a feeling for the values we had chosen.
> As far as I know there is no general way.
>
> Victor
>
> 2012/7/27 Soree Kim <[email protected]>:
> > Hi,
> > I want to know how the VOTCA program calculates the convergence.
> > And what value is the reasonable cut-off?
> > Thank you.
> >
> > Soree Kim.
> >
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