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/70c2a738-4a5b-4807-911d-8129ee12ec7fn%40googlegroups.com.
