On Jul 19, 2013, at 3:03 PM, Bill Miller III <brmilleriii.gmail.com> wrote:
> No, the python version also supports the triple trajectory protocol.
And in fact supports the even more seldomly used double trajectory protocol. The AmberTools manual has a chapter on MMPBSA.py that should have explicit instructions on running a multiple trajectory binding free energy calculation.
In fact, MMPBSA.py also supports molsurf SA calcs now, too, so MMPBSA.py should implement just about all of the mm_pbsa.pl functionality.
HTH,
Jason
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Received on Fri Jul 19 2013 - 15:00:02 PDT
