Dear Amber Users
Dear Amber Users,
Sometimes executing mmpbsa analysis I got the following error in the
terminal window on the step of running the calculation (when the
ante-MMPBSA.py have already finished splitting the topologies):
Error: Creating complex topology failed!
b"Loaded Amber topology file
/home/enrico/Bureau/Analyse/md/protein.prmtop\nReading input from
STDIN...\n> Removing mask ':WAT,Cl-,Na+' (288825 atoms) from the
topology file. Deleting box info.\n> > Outputting Amber topology file
complex.prmtop\nFileExists: complex.prmtop exists; not overwriting."
b''
>From this point the mmpbsa script tries to remake all topologies (for
complex, receptor and ligand) and recalculate everything from the
beginning. I have not noticed any problems on further steps.
How could the issue be resolved ?
Yours sincerely
Enrico
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Received on Mon Oct 23 2023 - 04:00:05 PDT
