On Sat, Apr 17, 2010, Jason Swails wrote:
>
> There was an error in MMPBSA.py such that the total energies did not
> appear to add up to the sum of the potential terms shown. This was
> because bonded potential terms were added to the total yet not
> displayed by default. This has been fixed (along with the test cases,
> and they all pass) in the following patch.
>
> This was only present for PB, the GB had been fixed in the tree a long
> time ago. Sorry for not catching this sooner.
applied...dac
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Received on Sun Apr 18 2010 - 00:00:04 PDT
