Dear all,
I'm trying to run MMPBSA-Free Energy Decomposition, but for one of my
ligands, which has a fluorine atom I am getting the following error:
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
sander found! Using /opt/amber12/bin/sander
mmpbsa_py_energy found! Using /opt/amber12/bin/mmpbsa_py_energy
cpptraj found! Using /opt/amber12/bin/cpptraj
Preparing trajectories for simulation...
2 frames were processed by cpptraj for use in calculation.
Beginning GB calculations with /opt/amber12/bin/sander
calculating complex contribution...
bad atom type: F
CalcError: /opt/amber12/bin/sander failed with prmtop smp-191mdk-dry.prmtop!
Exiting. All files have been retained.
I have changed this fluorine atom for hidrogen atom, but this error
appears again...any idea?
Thanx in advance,
Myriam
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Received on Wed Oct 21 2020 - 02:30:02 PDT
