predict_intensities
<relaxation-predict-statement>
end
<relaxation-predict-statement> :==
mode
=
coordinate
|
relaxation
Predict from coordinates or relaxation matrix.
diagonal
=
on
|
off
Print diagonal peaks.
from
<atom-selection>
to
<atom-selection>
Select parts of structure.
cuton
=
<real>
Distance cuton.
cutoff
=
<real>
Distance cutoff.
format
=
normal
|
list
Output format. List option produces an intensity input file.
threshold
=
<real>
Minimum intensity to print.