Hi,
I ran a one step, energy calculation using the PB option using
mmpbsa_py_energy and sander in Amber 11 on the same conformation of a
protein-ligand complex.
The mdin files were generated by the MMPBSA.py program using default
parameters .
The output matched for all except the EPB term which differed by about
30kcal/mol (-4452 vs -4489).
I ran a similar test with the GB option on the same conformation. In
this case the output matched for all except for the ESURF term, which
differed by about 12kcal./mol
Could anyone advise me what I am missing here?
Thanks,
Dam
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Received on Wed May 02 2012 - 14:00:04 PDT
