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?)
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. >> >> [image: rdf.png] >> > -- 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.
