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
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- application/octet-stream attachment: mmpbsa.in
Received on Wed Apr 08 2015 - 21:00:03 PDT
