On Thu, Jan 3, 2013 at 9:04 PM, marawan hussain <marawanhussain.yahoo.com>wrote:
> HI Jason,
> Thanks a lot, now it works, but it gives me the following error:
>
> Error opening unit 30: File "_MMPBSA_dummycomplex.inpcrd" is missing
> or unreadable
>
> Error opening unit 30: File "_MMPBSA_dummycomplex.inpcrd" is missing
> or unreadable
>
> Error opening unit 30: File "_MMPBSA_dummycomplex.inpcrd" is missing
> or unreadable
> CalcError: /usr/local/amber12/bin/sander failed with prmtop com_t9.top!
> Error occured on rank 3.
>
Does the _MMPBSA_dummycomplex.inpcrd file exist? If not, is it named
_MMPBSA_dummycomplex.inpcrd.0? If it has a '0' appended to it, then the
likely explanation is that the cpptraj you are using is outdated.
Specifically, bugfix.9 will correctly name this file (without the .0). If
the file exists, but has .0 appended to it, then please update your cpptraj
program and try again. (I presume that your parallel installation has
bugfix.9 installed but your serial version does not)
Also, this will only affect MMPBSA.py when sander is being used for the
calculations (since mmpbsa_py_energy does not require an inpcrd file),
which would explain why the calculation works when you take away the QM/MM
part.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jan 04 2013 - 08:30:03 PST
