Author Topic: Partial atomic charges in molecule.def file?  (Read 141 times)

small_pawn

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Partial atomic charges in molecule.def file?
« on: August 13, 2019, 02:29:58 PM »
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

David Dubbeldam

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Re: Partial atomic charges in molecule.def file?
« Reply #1 on: August 31, 2019, 06:34:51 PM »
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.