Hello,
in paramfit tutuorial, dihedral angles are changing randomly with an *.sh
file then single point energy calculation performes via this angles ( Imean
structures).
I wonder what if I change dihedral angles regularly (for example 5 degree
step : 5-10-15-20 ...180 exc..) and then I calculate single point energies
and I prepare quantum_a.dat file with this data; can I obtain MM scan in
the fit_output_energy.dat as (AMber +K) value? or is it wrong to use this
way to calculate MM scan for a dihedral?
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Received on Fri Apr 10 2020 - 19:00:02 PDT
