On Fri, Jun 16, 2023 at 4:21 AM Cecília Álvares <[email protected]> wrote: > > Hello, > > I understand that in the .force output files that are generated by VOTCA > after force-matching the third column is the force error (including the > block-averaging procedure, in case more I am using several > overdetermined-systems of equations). > > I was wondering exactly these errors are (mathematically speaking). I mean, > how do they the value of (F_il,model - Fil,ref)^2, which should ideally be 0, > at each point?
I guess if you would have an infinitely long trajectory and hence infinitely long blocks the ends should go to 0. We implemented this after https://doi.org/10.1007/978-94-010-0173-1_7, so you can have a look at that as well. > > Also, if it is not much to ask, would someone have ready-to-go the magnitude > ( +/- ) of these errors in the force-fields derived via FM for propane in the > original VOTCA publication? ( https://doi.org/10.1021/ct900369w) I know I can > run this myself and check, so it is just in case someone happens to have this > information readily. It would be quite helpful. I am asking just to have a > reference on how small these errors should be: I want to be sure that the > values in my case are not too large (which would indicate that maybe my > system is not well described by pairwise potentials for example). Given that > the FM force-fields for hexane look quite beautiful, I wanted to use the > underlying error magnitude in the potential as a "reference" of how large > they should be. The paper is from 2009, let me see if I can still find it. Please send me your github username in an email. Christoph > > 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/eb34d925-de3c-4468-bb01-c07078abdc75n%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- 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/CAHG27e7Hc%2BrLuYU_G4dkLnYKDN3n0ytXcn6BisEnQtXMiqwOFw%40mail.gmail.com.
