Hello AMBER users,
I had performed an MMPBSA calculation on 50 snapshots of a trajectory. And
got MMPBSA binding energy for the system. My doubt is, that is it possible
to get the free energy for each snapshot during the calculation, along with
the final free energy?
I didn't find a single file containing the MMPBSA Binding energy of each
frame. Instead, the components of the total energy for the complex,
receptor and ligands are given in separate files without the free energy.
Should I calculate the energy for each frame manually?
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Received on Mon Mar 09 2020 - 03:30:02 PDT
