Hi there,
I would like to ask whether it is possible to define atomic charges in a molecule.def file so that they will overwrite those in the FF file pseudo_atoms.def? I need something similar to that in a cif file that can for instance overwrite charges from pseudo_atoms.def if stated in the input.
Something like (in the coordinate section of a molecule.def):
# atomic positions
0 ff_type atom_x atom_y atom_z atom_q
...
Best,
Rada
That is not possible. The atoms for the molecule file needs to be defined and the charge is taken from the pseudo_atoms.def file.
So, currently, the same type of atom of a molecule must have the same properties.