Yes, it is possible. You must use -eo flag while using mmpbsa.py
Best Regards
On Mon, 9 Mar 2020 at 15:38, Rinsha Chk <rinshachk.gmail.com> wrote:
> 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 - 04:00:02 PDT
