The error message will be found in _MMPBSA_complex_pb.mdout.0.
If you google the error message you get, it should take you to previous
discussions on the mailing list where people have asked that question and
received answers.
Good luck,
Jason
On Wed, Mar 27, 2013 at 12:08 PM, Chinthaka Ratnaweera <cnr88.msstate.edu>wrote:
> Hi
> I am getting following error when calculating the MMPBSA energies with
> MMPBSA.py. But GBSA works fine. Error msg and input files are paste below.
> Thank you in advanced.
>
> Reading command-line arguments and input files...
> Loading and checking parameter files for compatibility...
> mmpbsa_py_energy found! Using /usr/local/amber12/bin/mmpbsa_py_energy
> cpptraj found! Using /usr/local/amber12/bin/cpptraj
> Preparing trajectories for simulation...
> 50 frames were processed by cpptraj for use in calculation.
>
> Beginning PB calculations with /usr/local/amber12/bin/mmpbsa_py_energy
> calculating complex contribution...
> CalcError: /usr/local/amber12/bin/mmpbsa_py_energy failed with prmtop
> ../complex.prmtop!
>
>
> Exiting. All files have been retained.
>
> ...................
>
> input file
>
> input file for running PB and GB in serial
> &general
> endframe=50, keep_files=2,
> /
> &gb
> igb=2, saltcon=0.100,
> /
> &pb
> istrng=0.100,
> /
>
>
> --
> Chinthaka Nadun Ratnaweera
> Mississippi State University
> 310 Presidents Circle
> Starkville, MS 39762
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Mar 27 2013 - 10:00:03 PDT
