Dear Amber users,
I’ve used MMPBSA.py to calculate some delta G values for a few trajectories using the quasi-harmonic entropy approximation. All MMPBSA.py runs finish normally.
I’d like to use the MMPBSA.py API for some python analysis. The Amber 2015 manual implies the API should load QH data but I’m getting: TypeError: 'QHout' object has no attribute '__getitem__'
Full error here: https://gist.github.com/davipatti/433fc1d0d9f1b26ccea0 <https://gist.github.com/davipatti/433fc1d0d9f1b26ccea0>
Any help much appreciated!
Best wishes
David
______________
David J. Pattinson
PhD Student in the Centre for Pathogen Evolution
Department of Zoology
University of Cambridge
Downing St
Cambridge CB2 3EJ
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Received on Wed Jul 15 2015 - 02:00:04 PDT
