On Fri, Apr 8, 2016 at 6:51 AM, Sivanandam M <sivanandamphy.gmail.com>
wrote:
> Dear AMBER users,
> We calculated MM-PBSA free energy
> calculation using AMBERTOOLS14. That calculation gives the following error.
> Please help us to fix this problem.
>
> the error is
>
>
> *CalcError: /opt/amber14/bin/mmpbsa_py_energy failed with prmtop
> complex.prmtop!Exiting. All files have been retained.*
>
This doesn't tell us anything about what might have gone wrong. Look at
_MMPBSA_complex_gb.mdout.0 (or _MMPBSA_complex_pb.mdout.0 if this is the PB
calculation) and see if there is an error message there.
Basically, this message is MMPBSA.py telling you that something went
wrong. You have to look for the output form mmpbsa_py_energy that tells
you what that something was.
HTH,
Jason
--
Jason M. Swails
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Received on Fri Apr 08 2016 - 05:30:07 PDT
