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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Received on Wed Aug 11 2010 - 17:30:03 PDT
