Technically yes, you have to RERUN the MD at the new temperature and
rerun mmpbsa. You should not reuse the MD at 298 and simply change the
temperature in mmbpsa.
However, it is extremely unlikely that you will see statistically
meaningful differences between 298 and 310 with mmbpsa.
Adrian
On 9/23/16 7:07 AM, shahab shariati wrote:
> Dear amber users,
>
> I want to calculate the binding free energy of several protein-ligand
> complexes in two temperatures 298 and 310 K using MMPBSA.py in Ambertools
> 14.
>
> Can I do that (My main question is about the temperature)?
>
> Any help will highly be appreciated.
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Fri Sep 23 2016 - 06:00:08 PDT
