Hi Dan, As Denis correctly mentioned, IBI might not work for slab-like system in which RDFs do not converge to 1. One other option, in addition to IBI-like algorithm proposed in Denis's paper, is relative entropy minimization method. We showed that it works for water confined in slab-like channels http://link.aip.org/link/?JCPSA6/137/214707/1.
Best, Sikandar On Thu, Jan 29, 2015 at 6:55 AM, Denis Andrienko <[email protected]> wrote: > Hi Dan, > > If your RDF does not converge to 1 at large distances (e.g. if you do not > have a bulk system) the IBI method might simply not work. Have a look at > this paper: > http://www2.mpip-mainz.mpg.de/~andrienk/publications/jochum_2012_a.pdf. > You will see that for slab systems you can still use IBI-like alrorithm, > but you will have to evaluate the 3-D RDF out of 2-D RDF. > > Best, > Denis > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
