But maybe, unless I am stupidly doing super bad math again, there should be this correction in the equation of C_kappa so that indeed the value of the second derivative's value at kappa_n+1 is correct
[image: Untitled2.png] Em sexta-feira, 26 de maio de 2023 às 14:08:39 UTC+2, Cecília Álvares escreveu: > nvm, my bad :"D > > Em sexta-feira, 26 de maio de 2023 às 13:55:33 UTC+2, Cecília Álvares > escreveu: > >> I mean, for sure there has to be a typo somewhere in the equations of >> A(kappa), B(kappa), C(kappa) and D(kappa), otherwise the force-field of the >> CG would be constrained to be 0 everytime I have kappa be any of the points >> in which the mesh was discretized (i.e., kappa = kappa_n), which is for >> sure not something we want and for sure not what VOTCA does (thank God!) >> >> Em sexta-feira, 26 de maio de 2023 às 13:52:42 UTC+2, Cecília Álvares >> escreveu: >> >>> Hey everyone, >>> >>> As I am gonna do some force-matching, I have been checking the official >>> Parrinello FM paper and also the official publication of VOTCA ( >>> https://pubs.acs.org/doi/10.1021/ct900369w) to try to understand the >>> mathematical formalism and how it is implemented. I was wondering, is there >>> a typo in equation (22)? I mean, some of the kappa_n should be kappa_n+1 in >>> the general form of the cubic splines A(kappa), B(kappa), C(kappa), >>> D(kappa), right? >>> >>> For a ready-to-go checkup, I am taking the liberty to put a tiny >>> screenshot of the paper in the part that it shows the equation (22) (and >>> also (21) for some context) - I suppose it's ok to do that, right?! I >>> suppose Sn was also meant to be fn, but that's okay. >>> >>> [image: Untitled.png] >>> Thanks a lot, >>> Cecilia >>> >> -- 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/905e5f4f-6aa8-4627-8ec0-8bce2b964f8bn%40googlegroups.com.
