Thanks a lot...
On Mon, Mar 9, 2020 at 4:12 PM Elvis Martis <elvis_bcp.elvismartis.in>
wrote:
> 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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> >
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Received on Mon Mar 09 2020 - 07:00:02 PDT
