add charge to atoms

Dear all,

I’m trying to assign charge to a specific group of atoms. I found the set command is useful and has these examples:

set region half charge 0.5
set type 3 charge 0.5
set type 1*3 charge 0.5
set atom * charge v_atomfile

assigning specific charges to atoms when using reaxff with charge equilibration is a rather futile operation. all you do it to make life for the charge equilibration algorithm miserable. however it would sill wipe out any effect of your changes and requilibrate charges to the values determined by there geometry and polarizablities.