[AMBER] NMode binding entropy Error -- Line minimizer aborted

From: <sherry.k_007.sjtu.edu.cn>
Date: Sat, 23 Jul 2016 18:16:24 +0800 (CST)

Dear Amber users:

I'm calculating the NMode binding entropy using AMBER14.
It's an example in tutorial A3 section 3.5 <http://ambermd.org/tutorials/advanced/tutorial3/py_script/section5.htm>
And the topology files and the mdcrd files I used were provided by the tutorial,
but when I run MMPBSA.py, the terminal showed as follow:

Line minimizer aborted: step at upper bound 0.0070985178
Line minimizer aborted: step at upper bound 0.0023774714
Line minimizer aborted: step at upper bound 0.051840944
Line minimizer aborted: step at upper bound 0.054542479
Line minimizer aborted: step at upper bound 0.0022475591
Line minimizer aborted: step at upper bound 0.0029464484
Line minimizer aborted: step at upper bound 0.011136431
Line minimizer aborted: step at upper bound 0.074530985
Line minimizer aborted: step at upper bound 0.00077814957
Line minimizer aborted: step at upper bound 0.082014454
Line minimizer aborted: step at upper bound 0.0016698789
Line minimizer aborted: step at upper bound 0.0016096376
Line minimizer aborted: step at upper bound 0.046305167
Line minimizer aborted: step at upper bound 0.011627278
Line minimizer aborted: step at upper bound 0.063391869
Line minimizer aborted: step at upper bound 0.00075192873

(1) Is there any minimization must be done before the Nmode analysis
(2) How to solve this problem?

-- 
Kang Ning
School of Pharmacy
Shanghai Jiao Tong University
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Received on Sat Jul 23 2016 - 03:30:02 PDT
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