Le 23/07/12 17:43, Jason Swails a écrit :
> On Mon, Jul 23, 2012 at 8:56 AM, Miguel Ortiz Lombardía <
> miguel.ortiz-lombardia.afmb.univ-mrs.fr> wrote:
>
>> Le 23/07/12 13:41, Jason Swails a écrit :
>>> Hmm... A combo that seems not to have been tried before. Can you add
>>> "debug_printlevel=2" to the &general section and re-run using
>>> "-rewrite-output"?
>>>
>>> That should tell me where the error is occurring so it can be fixed.
>>> (Note, since all of the output files are intact, you will not have to
>>> re-run any of the calculations, you can continue to use -rewrite-output).
>>>
>>> Thanks!
>>> Jason
>>>
>>
>> Thank you, Jason.
>>
>> Sorry, I (wrongly?) thought from some messages in the list that using
>> AmberTools 12 was a good thing to do if one had Amber 11.
>>
>
> Sorry for the misunderstanding -- I was talking about a combination of
> calculation types you attempted. My suggestion is still to use AmberTools
> 12, even with Amber 11.
>
> I think I see the problem. Can you try this change. Change line 1155 of
> $AMBERHOME/bin/MMPBSA_mods/amber_outputs.py from:
>
> return (self.data[key1].avg() - self.data[key2].avg(),
>
> to
>
> return (self.data[key1].avg() - other.data[key2].avg(),
>
>
> Note, there is no need to re-install MMPBSA.py afterwards. After making
> this change, just try running "MMPBSA.py -rewrite-output".
>
> Thanks!
> Jason
>
Good, so I will keep using AmberTools12
And thank you for the fix, it worked perfectly. I'm a bit embarrassed
for it was quite an obvious one.
Thank you very much !
--
Miguel
Architecture et Fonction des Macromolécules Biologiques (UMR7257)
CNRS, Aix-Marseille Université
Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France
Tel: +33(0) 491 82 55 93
Fax: +33(0) 491 26 67 20
mailto:miguel.ortiz-lombardia.afmb.univ-mrs.fr
http://w2.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia
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Received on Mon Jul 23 2012 - 09:30:03 PDT
