Oh, one thing I forgot to mention, because this edits MMPBSA.pypp, you'll
have to re-install MMPBSA.pypp. You can do this by going to
$AMBERHOME/AmberTools/src/mmpbsa_py and running the commands
make serial
and
make parallel
in succession. No need to reconfigure (it doesn't make use of any
compilers, just the Python interpreter). You just need to have *some*
config.h file available.
HTH,
Jason
On Wed, Sep 14, 2011 at 10:09 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>
> On Wed, Sep 14, 2011 at 9:52 PM, Jesper Soerensen <lists.jsx.dk> wrote:
>
>> Hey all,
>>
>> I am running an alanine scanning calculations with the new 3DRISM
>> solvent model. I have used default settings.
>>
>> The error I get is this:
>>
>> getpdb: can't open file _MMPBSA_mutant_complex.pdb
>>
>> close failed in file object destructor:
>>
>> IOError: [Errno 9] Bad file descriptor
>>
>>
> This is a bug. Please see the attached bugfix. You could either apply it
> by hand if you know how to read patch files (and even if you don't, it's not
> a very difficult format to learn) or apply it with the command:
>
> patch -p0 -N < bugfix.17
>
> while you are in AMBERHOME. The fix is, I would say, less than a 1-liner.
>
> Let me know if this fixes things.
>
> Thanks for the report!
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Sep 14 2011 - 19:30:03 PDT
