1 #

2

3 # Fit of atomic charges (no symmetry)

4 charge_fit coords=water.coo sample_grid=water_sample.fld 

5

6 # Fit of atomic charges , passing suymmetry constraint. This doesn't work yet.

7 #charge_fit coords=water_asym.coo sample_grid=water_sample.fld  symmetry= {1 2 2} use_symmetry=yes

8

9 # Fit to an input grid

10 charge_fit fitting_grid=fit.grid  sample_grid=water_sample.fld use_symmetry=yes

11