You can do that. Or you can just tell MMPBSA.py which frames of the
trajectory you want analyzed using the startframe and endframe variables in
the &general section of the input file.
-Bill
On Tue, Sep 12, 2023 at 4:48 AM Kankana Bhattacharjee via AMBER <
amber.ambermd.org> wrote:
> Dear AMBER users,
>
> I have performed 3 independent MD simulation of protein-ligand complex,
> each simulation run length is having 150 ns. Now, if I want to calculate
> MM_PBSA calculation using 2000 frames from the last 20 ns then, should I
> have to extract the 2000 frames from the last 20 ns and then, have to
> provide those trajectories in MMPBSA inputs ?
>
> Your suggestions would be highly appreciated.
>
> Thanks and regards
> Kankana Bhattacharjee
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Assistant Professor of Chemistry
Truman State University
417-549-0952
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 12 2023 - 07:00:02 PDT
