Wow, nobody can answer this straightaway? - I wonder: does this mean that no non-associate of the VOTCA team ever used RE method for their actual problem (i.e. not a tutorial case)?
Anyway, may I ask those on the team now: in what relation VOTCA's B-spline definition is with the corresponding Sci-Py class (scipy.interpolate.BSpline)? https://docs.scipy.org/doc/scipy/reference/generated/scipy.interpolate.BSpline.html I also have another question: what is the actual format of the .param.init file? - it is far from being clear in the manual, as the file itself is never described. Thanks again. Andrey On Wednesday, July 18, 2018 at 6:51:44 PM UTC+1, Andrey Brukhno wrote: > > Hello, > > In an attempt to compare some data obtained with IBI to RE, I am trying to > start a relative entropy iteration for the same system. However, I do not > know how to generate the initial parameters (aka CG-CG.param.init file) for > my system (which would comprise 10 different interaction types). > > Initially I thought VOTCA would be able to generate the necessary > *.param.init files based on my initial potentials provided as *.pot.in > (the IBI results) and/or distributions (*.dist.tgt). But it seems not to be > the case, as it complaints in the inverse.log about missing *.param.init > files. > > Can anyone suggest a workaround? - I googled and searched here but did not > find anything regrading a practical way of creating those files (nor in the > manual). > > Please note: my question is very practical - I know how fit numerical data > with regular cubic splines, say in Grace, but VOTCA is using B-splines > which are more general (which is good!) but also more involved, so I guess > the coefficients of cubic splines cannot be used as initial "guess" for the > RE iteration. > > I essentially need to know what software could do that - ? > > Thanks in advance! > > Andrey > -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
