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/ea78f1ae-5a57-4eec-9522-93d9a6d24f31n%40googlegroups.com.
