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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Dec 14 2020 - 06:30:08 PST
