Maryam,
Try checking the MMPBSA_complex_pb.mdout file- it'll have a more
descriptive error message than what you're seeing right now, and help
pinpoint exactly what's going wrong.
Best,
Kenneth
On Wed, Apr 8, 2015 at 11:40 PM, maryam azimzadehirani <
maryamai1988.gmail.com> wrote:
> Dear All,
> I am trying to run per-residue free energy decomposition for a ligand (46
> a.a) using Amber12. But I got this error which argues with my non solvated
> complex topology file:
>
> Reading command-line arguments and input files...
> Loading and checking parameter files for compatibility...
> sander found! Using /usr/local/packages/amber12/amber12/bin/sander
> mmpbsa_py_energy found! Using
> /usr/local/packages/amber12/amber12/bin/mmpbsa_py_energy
> cpptraj found! Using /usr/local/packages/amber12/amber12/bin/cpptraj
> Preparing trajectories for simulation...
> 10 frames were processed by cpptraj for use in calculation.
>
> Beginning PB calculations with
> /usr/local/packages/amber12/amber12/bin/sander
> calculating complex contribution...
> *CalcError: /usr/local/packages/amber12/amber12/bin/sander failed with
> prmtop structure_no_wat.parm7!*
>
> will you guide me how to fix this problem?
> I attached the input and the parm file.
> Best Regards,
> Maryam
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 08 2015 - 22:00:02 PDT
