On Fri, Apr 29, 2016 at 4:57 PM, McElheny, Dan <dmcelh1.uic.edu> wrote:
> I see and thank you. So is there a way to retain/report the internal
> energy values for a run like:
>
> nohup mpirun -np 16 $AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa.in -o
> FINAL_RESULTS_MMPBSA.dat -sp prmtop -cp com.prmtop -rp rec.prmtop -lp
> lig.prmtop -y ../*.mdcrd > benchmarks.log &
>
> such as get a similar report for all E terms like the complex only run
> where the lig, rec and comp all show the internal energy contributions
> even though they should cancel out upon taking the difference.
>
> the thing is we might need them for comparison for other runs.. please
> advise.
>
​Set verbose=2 (you currently have verbose=1).
HTH,
Jason
--
Jason M. Swails
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Received on Fri Apr 29 2016 - 19:00:03 PDT
