Dear Amber group,
I am using amber12 and ambertools13 with the latest updates. I
performed an nmode entropy calculation using MMPBSA.py, and got an
error message of " 'list' object has no attribute 'avg' " in line 1240
of amber_outputs.py. After reading the codes under the
$AMBERHOME/bin/MMPBSA_mods directory, I found that the
BindingStatistics.diff() function in amber_outputs.py did not check
the self.missing_terms flag, unlike other print_xxx() functions in
class BindingStatistics, which may cause the problem I met, because
self.data[key1] and other.data[key2] may not belong to class
EnergyVector, e.g. when the SingleTrajBinding.delta2() returns a list
in my case. Is this a bug?
Best regards,
Xiao-Lei Wang
--
Dr. Xiao-Lei Wang
Department of Bioinformatics & Biostatistics
College of Life Science & Biotechnology
Shanghai Jiao Tong University
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Received on Thu Jun 23 2016 - 06:00:02 PDT
