Hi ,
I want to assign charges for my system involving boron in Materials Studio.
As I know, only UFF and Dreiding contain boron. But they do not assign charges automatically and
so I should turn on "Energy-->Charges-->Charge using QEq".
My question is that , however, in the paper(J. Phys. Chem. 1990, 94, 8897-8909) it says that we can use Gasteiger estimates for charges.
But Gasteiger charge equilibration is not parameterized for element B, so I use Qeq instead of Gasteiger.
This is feasible? Thanks!
