On Fri, Aug 21, 2015 at 11:47 AM, Ara Abramyan <araabramyan.gmail.com>
wrote:
> Thank you for the answers.
> We did run the MMGBSA calculation using the CHARMM gbsw method which gave
> us reasonable results.
> Since we are not aware of any CHARMM modules that can do per-residue energy
> decomposition and incorporate entropy, we want to use MMPBSA.py to do this.
> Just to note, we are running MMPBSA.py using minimized pdb files from
> CHARMM MMGBSA calculations. Could the minimization also be done using
> MMPBSA.py package?
>
No. MMPBSA.py does not minimize.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Aug 21 2015 - 11:00:06 PDT
