On Wed, May 31, 2023 at 4:27 AM Cecília Álvares <[email protected]> wrote: > > Hmm.. maybe this is actually a very stupid question, because, given that the > potential is built by using splines that hold within a small subinterval > defined in <step>, I suppose I could get the same result by splitting the > ranges of non-zero RDF in different interactions. (it should give the same > results, right?)
The reason why we haven't implemented support for non-continuous domains is mainly that it is complicated to get all the cases right and so we thought one could just do a piecewise ibi and then combine it. Christoph > > Em quarta-feira, 31 de maio de 2023 às 12:07:35 UTC+2, Cecília Álvares > escreveu: >> >> (I mean, in this case, I could get "chops" of how the potential would look >> like in different intervals (corresponding to g(r) != 0) and I later can >> connected the different portions by doing some sort of interpolation myself.) >> >> Em quarta-feira, 31 de maio de 2023 às 11:54:18 UTC+2, Cecília Álvares >> escreveu: >>> >>> Hello everyone, >>> >>> I was wondering if there is a way to define a "non-continuous" domain >>> interval when setting up the settings.xml file to do force-matching of >>> non-bonded potentials (for example) within VOTCA. I mean, in my case, since >>> I am deriving potentials for a xtalline solid, I have peaks in the RDF that >>> go up and down back to 0 (e.g. below), which would give rise to non-sampled >>> intervals for the potential if I was to use a continuous interval for rij >>> going from the first peak to the last. >>> >>> > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/c201cbeb-641d-4a7c-b043-d55101cfcb78n%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e6%3DgZuPUnrtnPLkOntH1n%2BMskMBMkfchqvg5%2BPyWePjLw%40mail.gmail.com.
