Hi Jason,
As I already mentioned, I used "unsolvated complex prmtop" from different step
and there was warnings indicating the inconsistencies.
Now I prepared the above file from the same step as I prepared protein and
ligand prmtop,
and ran MMPBSA.py. This time, there was no warnings and calculations went fine,
but the energy terms seem very very high.
I once again, ran the calculations, with old unsolvated complex prmtop and
calculations seem
fine except those warnings.
I am not sure whats going wrong. Any help would be appreciated.
Herewith I am attaching the final result from high energy run.
Thanks,
Senthil
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Received on Fri Oct 01 2010 - 06:30:04 PDT
