I am interested in trying to re-parametrize existing force fields in LAMMPS (let's say ReaxFF or MYP0) but I am not able to find any clear tutorial or information on how to do so. Do you know of good resources or documentation?

The idea would be to parametrize or correct a FF according to DFT or higher-level calculations... I have read that it is possible to be done with the AMS suit of programs but unfortunately, the FF is not available...

  • 1
    $\begingroup$ Do you want to refit the force field against standard results from DFT. $\endgroup$ Commented Sep 1, 2022 at 17:42
  • $\begingroup$ Hi, indeed that is exactly what I want but I am kind of restricted to use that software $\endgroup$
    – Paul Logan
    Commented Sep 1, 2022 at 21:14
  • $\begingroup$ What do you hope to do if you cannot fit to DFT? This might be helpful to know for anyone to actually answer. $\endgroup$ Commented Sep 1, 2022 at 23:44
  • $\begingroup$ I have modified a bit the question... Otherwise I think I would have to manage how to convert one FF file and data into something valid for other programs that are easier to tune and modify $\endgroup$
    – Paul Logan
    Commented Sep 2, 2022 at 6:27
  • 1
    $\begingroup$ Emperical Force field have standard formulation, you need to find coefficient or constant through multi optimization technique. $\endgroup$ Commented Sep 2, 2022 at 14:44