Hello,
I have a question about mmpbsa. I calculated binding free energy for
ras-raf complex by Amber14, and the input files were downloaded from A3
tutorial website. The results of binding free energy from PB calculated by
Amber14 is about -28, which has a large difference compared with -86
provided in the tutorial. But the results from GB are simliar. So my
question is how to modify the parameters in AMBER14 so that I can get -86
for binding free energy from PB ? I have attemped to add âuse _sander = 1â
at .general , but no work.
Thanksâ
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Received on Fri Mar 24 2017 - 02:00:02 PDT
