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? 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. 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.
