MINFF is a newly developed molecular dynamics (MD) forcefield designed for simulating Si, Al, Fe, Mg, Ca, Ti, Li, F containing oxides and hydroxides, including hydrated clay minerals and zeolites.
MINFF incorporates angle terms in addition to Lennard-Jones and Coloumbic terms to maintain accurate coordination environments and unit cell metrics, and introduces new atomtypes enabling the simulation of a wider range of minerals than current similar forcefields. MINFF atomtype assignment is implemented in the MATLAB atom Toolbox.
Link: github.com/mholmboe/minff
Contact: Michael Holmboe (mailto:michael.holmboe@umu.se)
The forcefield has been tested for over 30 minerals and can reproduce bond distances (without using bonded terms, except O-H), angles as well as unit cell metrics rather well compared to similar previous ff’s.