Hey,
in the inverse section of an interaction you specify:
<post_update>pressure</post_update>
<pressure>
<do>0 0 1</do> <!-- every 3rd step -->
<type>wjk</type> <!-- or simple -->
</pressure>
</post_update_options>
The part in the manual is here:
http://www.votca.org/Documentation/reference-cginteraction
Should be read as each new sub item belongs to a new tag. The type =
wjk is described in this paper:
http://www.springerlink.com/content/80r38w50614w3286/
Simple is the one which adds a linear term with constant prefactor
described by Reith et al in the original ibi paper.
I don't know exactly how it is with multicomponent systems and partial
pressure. To my best knowledge partial pressure updates are not
implemented yet. Also keep in mind that calculating the pressure with
small errors might need more statistics than for a smooth rdf...
Hope that helps,
Cheers,
Victor
2010/11/26 Nikos Bentenitis <[email protected]>:
> Hello Votca users,
>
> I have a very basic question about the structure of the settings.xml
> file that is used for the iterative Boltzmann inversion. I need to
> perform a pressure correction every 3 iterations but I don't know in
> which section the relevant xml settings given in the manual should be
> included. If you could point me to a sample xml file, that would be
> very helpful.
>
> Thank you,
>
> Nikos Bentenitis
>
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