Setting verbose=2 in the &general namelist in the MMPBSA.py input file
should print out the internal energies in the final output file.
Good luck!
-Bill
On Wed, Dec 15, 2010 at 8:58 AM, Eliac Brown <eliacbrown.yahoo.com> wrote:
> Dear AMBER
> I am using MMPBSA.py script to calculate the binding energies. Indeed, I
> would like to print out the internal energies (bond, angle and torsion
> energies) in the Final output.
> I do know it cancelled out according to the equation:
> deltaG=Gcomplex-Gligand-Greceptor
> But I want to test something.
> Is there a keyword should be specified in the mmpbsa.in file? if not, how
> could I calculate it?
> Thanks
> Eliac
>
>
>
>
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Wed Dec 15 2010 - 06:30:04 PST
