(sorry, the minus sign should stay as minus - my head is a little bit too tired atm :"D )
Em sexta-feira, 26 de maio de 2023 às 14:33:44 UTC+2, Cecília Álvares escreveu: > 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/e22ff62f-1188-4d82-bc95-5009317d9eebn%40googlegroups.com.
