I know that qeq does not change interactions calculated
by meam. But I would like to have equilibrated charges
on the metal atoms.
I know that the charges will be around zero.
However if I put molecules which transfer charges to/from
the metal then the charges on the metal (image charges
of the molecule) start to have an important contribution
to the interaction behavior (energies etc) between metal
surface and molecule.
For the molecules I will use a ff and for the interactions
between surface and molecules a vdW and a Coulomb potential.
This setup is well tested with different software. Unfortunately
this software has limits in size and speed. Therefore I would be
happy to use your program.
2012/5/16 Axel Kohlmeyer <[email protected]>