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/b22daf49-111d-4270-aa67-794acfe2791fn%40googlegroups.com.
