Dear Amber users,
Is there a flag that can be used to define the location of the temporary
files that are generated during MMPBSA run? (example:
_MMPBSA_complex_gb.mdout.0 etc.)
I am writing a shell script to run MMPBSA.py on multiple protein systems.
If I run the script corresponding to protein#1, and then run it for
protein#2, it gives an error for protein#2
"LengthError: length mismatch in energy vectors"
I believe this is because #1 is still running and their temporary files are
stored in the same location, hence there is a conflict.
Better still, is there a way to NOT generate any temporary files during
MMPBSA run? If a run fails, I can always deal with it separately.
Thank you
Best regards
Rohit
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Received on Tue Nov 05 2013 - 05:30:04 PST
