Huhu,
once again me. Sorry :)
I've performed two equivalent MMPBSA.py.MPI runs. One with
dec_verbose=0
and one with
dec_verbose=3
In both cases, the DELTA section was not written in
FINAL_DECOMP_MMPBSA.dat. But only in the first case, this message is
printed to FINAL_DECOMP_MMPBSA.dat:
"DELTAs can only be printed with the default mask assignments"
I am wondering if these lines:
> if ligstart == -1 and verbose <= 2 and not stability:
> output.write("DELTAs can only be printed with the default mask
assignments\n\n")
> verbose += 2
in AmberTools/src/mmpbsa_py/MMPBSA_mods/amberoutputs.py really make
sense (especially the condition `verbose <= 2`). Do they? :)
Thanks,
Jan-Philip
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Received on Fri Nov 04 2011 - 10:00:02 PDT
