Thanks a lot Jason, that’s worked great.
All the best
David
> On 29 May 2015, at 14:28, Jason Swails <jason.swails.gmail.com> wrote:
>
> On Fri, 2015-05-29 at 11:46 +0100, D.J. Pattinson wrote:
>> Dear Amber users
>>
>> I would like to be using the MMPBSA.py API in my work.
>>
>> I’ve run MMPBSA.py on a pretty standard ligand protein system and
>> attempt to then load the the mmpbsa info as described on p637 of the
>> Amber 2015 reference manual:
>>
>> from MMPBSA_mods import API as MMPBSA_API
>> data = MMPBSA_API.load_mmpbsa_info(’_MMPBSA_info’)
>>
>> I get:
>>
>> AttributeError: 'MMPBSA_App' object has no attribute ‘using_chamber'
>
> It seems that I introduced this error when I stopped parsing topology
> files as part of the API (which I did to make the API parse the output
> almost instantaneously rather than potentially taking several seconds
> each time). But it seems that "using_chamber" is only set when topology
> files are parsed.
>
> The solution is fairly simple -- edit the _MMPBSA_info file and add the
> following line somewhere before the input file is printed:
>
> using_chamber = False
>
> If you're using CHARMM prmtop files, that will need to be set to True.
> I'm preparing a fix in which this variable will be printed to the MMPBSA
> info file in the future, and I've added a test for the API to make sure
> it doesn't break again.
>
> Thanks for the report!
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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Received on Fri May 29 2015 - 07:00:05 PDT
