On Tue, Jun 23, 2015 at 10:46 AM, Gerald Monard <
Gerald.Monard.univ-lorraine.fr> wrote:
> Hi,
>
> Thanks.
> From your explanations, I guess that my problem was that I was using
> the MMPBSA API from AmberTools15 to read data obtained with MMPBSA.py
> from AmberTools13. I'm going to make sure that I use the same version
> for both generating the _MMPBSA_info file and for its analysis.
>
Yea, that would cause the problem. You should be able to fix it just by
adding "using_chamber" to the _MMPBSA_info file, though. That's the only
change between the two versions (and that extra attribute should be picked
up by both the AmberTools 13 and AmberTools 15 versions of the API).
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jun 23 2015 - 08:00:05 PDT
