(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/10d0d1a9-7322-4e7e-a522-11bed101e69dn%40googlegroups.com.
