On Sat, Jul 23, 2016, 康宁 wrote:
>
> but when I run MMPBSA.py, the terminal showed as follow:
>
> Line minimizer aborted: step at upper bound 0.0070985178
> (1) Is there any minimization must be done before the Nmode analysis
Yes: you need to do a throrough minimization at each frame.
> (2) How to solve this problem?
Run a single nmode calculation by hand, seeing if playing with the
minimization parameters can improve things. (Or, consider if you really need
estimates of entropy for the analysis you are making).
....good luck...dac
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Received on Sat Jul 23 2016 - 07:30:03 PDT
