Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Messages - small_pawn

Pages: [1]
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


Pages: [1]