Hello.I'm trying to run the decomposition by residue but I can not.
I've tried everything! Amber 12, Amber 16, I have refined the
complexes many times, but the same error always appears: bad atom
Br.Below is the error that appears:
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
sander found! Using /home/fabio/amber12/bin/sander
mmpbsa_py_energy found! Using /home/fabio/amber12/bin/mmpbsa_py_energy
cpptraj found! Using /home/fabio/amber12/bin/cpptraj
Preparing trajectories for simulation...
4 frames were processed by cpptraj for use in calculation.
Beginning GB calculations with /home/fabio/amber12/bin/sander
calculating complex contribution...
bad atom type: br
CalcError: /home/fabio/amber12/bin/sander failed with prmtop ../complex.top!
Exiting. All files have been retained.
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:
Process name: [[15156,1],0]
Exit code: 1
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Received on Sun Sep 03 2017 - 13:00:03 PDT
