[AMBER] MMPBSA.py nmode

From: Sourav Purohit <sour000.gmail.com>
Date: Mon, 17 Nov 2014 07:43:37 +0530

Hi all,
For nmode entropy calculation using MMPBSA.py, I obtain warnings like the
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?? How are these warnings related to the presence
of negative normal mode frequencies??

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Received on Sun Nov 16 2014 - 18:30:02 PST
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