[CP2K:4573] RESP charges

Dorothea Golze dorothe... at googlemail.com
Wed Aug 21 08:26:33 UTC 2013

Hi Anirban,

I changed the input structure for the RESP fitting a little bit last year.
Example files can be found in the regtest files:

The reason why you get NaNs is that you didn't collect any fitting points,
i.e. you didn't define where you want to fit the potential. There are two
options how to do that
a) fitting the potentials in shells of radii Rmin-Rmax around each atom.
This is the common way for collecting fitting points, i.e. for simple
non-periodic systems like small molecules. But it also makes sense to
collect the fitting points like  this for periodic systems like MOFs
b) fitting the potential in the region above the surface of a slab-like
periodic system

Option a) is initialized by the RESP subsection &NONPERIODIC_SYS and option
b) by &PERIODIC_SYS. I admit the names of these subsection are maybe a
little bit misleading. In these subsections you only define how to sample
the fitting points. Whether a periodic RESP fit is required or not is
solely decided on the usage of a periodic or non-periodic Poisson solver.
If you want to visualize which fitting points you actually sampled, there
is an option in the RESP print section called &COORD_FIT_POINTS. This
option is merely meant for testing since the xyz file with the coordinates
of these points can be really large (and you have to adjust number of
"atoms", i.e. number of atoms+fitting points in the header of the xyz

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