hi all

i have 5 atom types in my simulation (atom types 1 to 5)and I want to set all the lennard jones coeffs among them with mix arithmetic formula except one of them (atom type 1 and atom type 2).

is it correct if I first use mix arithmetic (pair_modify mix arithmatic) command . and then I explicitly set l.j coeff between atom type 1 and 2 (pair_coeff 1 2 1.0 1.0 2.5) to overwrite the l.j coeff ?

thanks.

hi all

i have 5 atom types in my simulation (atom types 1 to 5)and I want to set all the lennard jones coeffs among them with mix arithmetic formula except one of them (atom type 1 and atom type 2).

is it correct if I first use mix arithmetic (pair_modify mix arithmatic) command . and then I explicitly set l.j coeff between atom type 1 and 2 (pair_coeff 1 2 1.0 1.0 2.5) to overwrite the l.j coeff ?

why ask when you can verify this yourself?

that is more reliable than asking somebody. what if the person accidentally gives the wrong answer? it is still you that is responsible for using the correct settings!

you can output the current state of the coefficients with write_coeff

axel.