25.2.11 Keywords for Point Charge Embedding

$point_charges

Specification of position and magnitude of point charges to be included in the Hamiltonian. Each point charge is defined in the format

<x> <y> <z> <q>

with <x>, <y>, <z> being the coordinates and <q> its charge,e.g. 

$point_charges thr=<real> selfenergy nocheck list 
   2. 2. 2. 5.
   5. 0. 0. 2.5

In addition the following optional arguments may be given:

thr=real

distance threshold for discarding redundant point charges, default value \(10^{-6}\).

selfenergy

if given, the selfenergy of the point charge array will will be included in the energy and the gradient

nocheck

switches off the check for redundant point charges and the default symmetrization. This option can significantly speed up the point charge treatment if many of them are involved - use only if the point charges are well distributed and symmetry is C\(_1\), e.g. when they stem from proper MM runs

list

print all point charges in the output (default is to print the point charges only if less than 100 charges given)