Overlap Matrix with MBAR issue: KeyError=2

[Alfa-1]

Hi All,

I have compiled alchemical_analysis/pymbar with python_2.7.9 and I could not export the overlap matrix within MBAR procedure, though MBAR free energy estimation worked well.

I got this error:

O = MBAR.computeOverlap()[2]
KeyError: 2

This issue can be easily fixed by editing the alchemical_analysis.py code.

1. Find this block in the code:

O = MBAR.computeOverlap()[2]

2. change the line to this:

O = MBAR.computeOverlap()['matrix']

I hope it helps,
RD

[raitis-b]

Thank you!
Was having exactly this problem!