On Mon, 2014-11-17 at 07:43 +0530, Sourav Purohit wrote:
> Hi all,
> For nmode entropy calculation using MMPBSA.py, I obtain warnings like the
> following
> Line minimizer aborted: step at upper bound 0.023143946
> Line minimizer aborted: step at lower bound 1e-20.
>
> What is the difference between the two kinds of warning? What do the upper
> and lower bound refer to??
They have something to do with the minimizer getting "stuck" -- I'm not
sure exactly what the numbers mean.
> How are these warnings related to the presence
> of negative normal mode frequencies??
It means that the minimizer got stuck and could not get to a "true"
minimum. Since it's not at a true minimum (and may in fact be kind of
far away from one), you get some negative frequencies.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Nov 17 2014 - 06:00:04 PST
