Hi Matthias,
This was corrected earlier today when I ran into this issue running it
myself (this mistake is not in the serial version). I'll post a bugfix to
the website soon.
Thanks for the report!
Jason
On Wed, Aug 11, 2010 at 8:05 PM, Matthias Negri
<m.negri.mx.uni-saarland.de>wrote:
>
> Hello,
> perhaps this issue was already solved earlier, but I noticed a typo in
> MMPBSA.py.MPI, line 1023. The receptor_prmtop is written with two
> underscores instead of one, which is killing the MMPBSA job when using -yr.
>
> The corrected version should be:
> if len(receptor_mdcrd) > 0:
> os.system('{0} {1} _MMPBSA_rectraj.in > _MMPBSA_ptraj3.out
> 2>&1'.format(ptraj, receptor_prmtop))
>
> instead of:
>
> if len(receptor_mdcrd) > 0:
> os.system('{0} {1} _MMPBSA_rectraj.in > _MMPBSA_ptraj3.out
> 2>&1'.format(ptraj, receptor__prmtop)).
>
> Best regards,
>
> Matthias
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Aug 11 2010 - 19:00:04 PDT
