Hi Jason,
I figured out what the problem was. It was simply a version
incompatibility. The mdcrd files were generated via an old version of Amber
and the MMPBSA.py I'm using is a relatively new one. I made sure of that by
running cpptraj from the new AmberTools build and it was unable to read the
number of frames.
The workaround was to save the coordinates once more using the new build
cpptraj so that it can be understood by the new MMPBSA.py.
Thanks for your help.
Ahmed Ayoub
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Received on Fri Mar 07 2014 - 12:00:02 PST
