Re: [AMBER] Question about MMPBSA calculation

From: Elvis Martis <>
Date: Mon, 9 Mar 2020 16:11:42 +0530

Yes, it is possible. You must use -eo flag while using
Best Regards

On Mon, 9 Mar 2020 at 15:38, Rinsha Chk <> 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?
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Mon Mar 09 2020 - 04:00:02 PDT
Custom Search