conghj
I am perplexed in using the cloud button of Rigid-body Editor GUI in TOPAS-Academic5 in the difference electron density map.
When adding
fourier_map 1
fourier_map_formula = Fobs - Fcalc;
load f_atom_type f_atom_quantity
{
O = 60;
}
in the INP file, I want to identify the missing atoms in the residual peaks, especially in their decreasing intensity.
Can anybody kindly show me how to do this and also tell me the meaning of the Min, Max, Scale, Hide pixel, 2pt, N to pick, with residual and with symmetry in the CLOUD button? Besides, what is the unit of the electron peak? Is it possoble to export the volumetric data to other plotting programs?
Thank you so much for your help.
alancoelho
The maximum intensity of the cloud is set to the atom with the highest number of electrons.
For difference maps see examples:
test_examples\fourier-map-ae14.inp
test_examples\fourier-map-cime.inp
Typically a difference map uses:
fourier_map_formula = 2 Fobs - Fcalc;
If you commented out an atom in fourier-map-ae14.inp for example then you will see the atom in the map after running the INP file.
cheers
alan