Hello,
I am running MMPBSA calculation to determine the binding energy of two proteins. When I consider only the GB energy without the PB values in the input file it worked without any error and provided me with a list of binding energies.
However, once I consider the PB in my calculation together with GP it fails with the error "Error occurred on rank 1". I would be grateful for any suggestions to troubleshoot this error.
Here is the .in file for the GB calculation that worked:
&general
receptor_mask=:1-627, ligand_mask=:628-866, startframe=1000, endframe=1050,
interval=1, verbose=2, keep_files=0,
/
&gb
igb=8, saltcon=0.15,
And below is the input file for both GP and PB energy calculations that is usually fails for the mentioned error:
&general
receptor_mask=:1-627, ligand_mask=:628-866, startframe=1000, endframe=1050,
interval=1, verbose=2, keep_files=0,
/
&gb
igb=8, saltcon=0.15,
/
&decomp
idecomp=2,
/
&pb
istrng=0.150,
/
I also tried without idecomp but was not successful either.
Thanks,
Mohamed
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Received on Wed Jul 14 2021 - 08:00:03 PDT
