Dear Prof. Case,.
Sorry for the late reply,
I've been trying to use serial version of MMPBSA.py, and it runs. but
unfortunately, it runs for days, more than 3 days.
Then finally, I killed the running program.
Thank you
Setyanto Tri Wahyudi
-------
Biophysics Division,
Department of Physics - IPB University
Gedung Fisika Wing-S Lt.2 Jl. Meranti
Kampus IPB Darmaga
Bogor - 16680
Indonesia
On Mon, Dec 14, 2020 at 9:08 PM David A Case <david.case.rutgers.edu> wrote:
> On Sun, Dec 13, 2020, Setyanto Md wrote:
> >
> >I'm trying to calculate Free Energy using MMPBSA.py.MPI
> >
> >CalcError: /home/coto/software/amber20_src/bin/cpptraj failed with prmtop
> >complex.top!
> >Error occured on rank 7.
>
> You need to look at the output files that MMPBSA.py created to find the
> error. I'd also suggest using the serial vesion of MMPBSA.py to start,
> until you are sure that things are working.
>
> ....dac
>
>
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Received on Sun Dec 20 2020 - 19:30:03 PST
