All values reported in the snapshot_statistics.out file will be in units of
kcal/mol. For entropy, the raw numbers are in cal/mol/T, and then converted
to kcal/mol (assuming T = 300 K) and the new number is printed in the output
file.
-Bill
On Sun, Aug 22, 2010 at 8:28 PM, Cristina Sisu <csds2.cam.ac.uk> wrote:
> Hi,
>
> I just have a quick question. I am studying a protein-peptide binding
> using MMPBSA. I calculate DG with MMPBSA but then I decided to
> calculate the entropy values with NMODE under MMPSA (select NM = 1). I
> have a question regarding the output. Are the entropies value (TSTOT)
> measured in cal/mol or kcal/mol? Because as it seems all my systems
> give values small and negative (around -30).
>
> Looking forward to your replies.
>
> Thanks,
> Cristina
>
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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 Mon Aug 23 2010 - 04:00:03 PDT
