On Fri, Sep 14, 2018, 龚乾坤 wrote:
> I used MMPBSA.PY to calculate entropy, but there are some process I
> don't understand.
>
>
> I want to know the mean about "Line minimizer aborted: step at upper
> bound 0.0054606726" ,and how to deal with it? Thank you in advance!
You should examine the normal mode output files, and see if there are
clues there. You may need to use alternative minimization procedures,
such as that in $AMBERHOME/AmberTools/benchmarks/nab/bench_nm.nab. (I
thought I had suggested this in an earlier email....)
....dac
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Received on Fri Sep 14 2018 - 06:00:06 PDT
