Hey there, As I am about to start doing some force-matching, I have been checking the official Parrinello FM paper and also the official publication VOTCA's publication to try to understand the mathematical formalism and how it is implemented. I was wondering if there is a typo in the equation (22) for C_kappa. I am asking because, unless I am stupidly doing some bad basic math, the second derivative of f(kappa), which is meant to hold during an interval [kappa_n, kappa_n+1], will not have its due value at the limits of the interval.
Would the correction be the one I showed below? If so, is it indeed the only place in which I should have kappa_n+1 instead of kappa_n in the equations of C_kappa and D_kappa? [image: Untitled.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/2780387b-7cd1-45d9-97b2-e0624263b48dn%40googlegroups.com.
