Dear lammps users,

I am testing a MOF system with small molecules, and the force field is mm3 and TraPPE respectively, so I use a hybrid pair_style, but I don’t know how to mix them. I know “pair_modify mix geometric” is not supported here, but to define pairs coeff like 1-10 involving two pair styles is confusing to me. But I have to define them otherwise there is the error “All pair coeffs are not set”.

Thank you for any suggestion!

Luyi

#for MOF with small molecules system

pair_style hybrid mm3/switch3/coulgauss/long 12.0 3.0 lj/cut/coul/long 12.000pair_coeff 1 1 mm3/switch3/coulgauss/long 0.059 1.82 1.2

pair_coeff 2 2 mm3/switch3/coulgauss/long 0.059 1.82 1.2

pair_coeff 3 3 mm3/switch3/coulgauss/long 0.367 3.52 1.2

pair_coeff 4 4 mm3/switch3/coulgauss/long 0.02 1.6 1.2

pair_coeff 5 5 mm3/switch3/coulgauss/long 0.059 1.82 1.2

pair_coeff 6 6 mm3/switch3/coulgauss/long 0.056 1.96 1.2

pair_coeff 7 7 mm3/switch3/coulgauss/long 0.056 1.96 1.2

pair_coeff 8 8 mm3/switch3/coulgauss/long 0.056 1.94 1.2

pair_coeff 9 9 mm3/switch3/coulgauss/long 0.02 1.62 1.2

pair_coeff 10 10 lj/cut/coul/long 0.0199 4.3

pair_coeff 11 11 lj/cut/coul/long 0.1946 3.75

pair_coeff 12 12 lj/cut/coul/long 0.0000 0.000

pair_coeff 13 13 lj/cut/coul/long 0.1846 3.02

When I was testing the MOF system only, I used “pair_modify mix geometric”, and it worked well.