Hi,
I am working on project which involves energy calculation of chromium (cleaved surface).
Which forcefield will work in this case, generally after energy calculation I get charges on each atom and then I use that surface to do further molecular dynamics.
With Fe, universal with gasteiger charges worked but in chromium i am getting error messages saying gasteiger charges are not parameterized for Cr. QEq is not for surfaces.
My current license doesn’t have COMPASS.
Thank You