[AMBER] MMPBSA.py - entropy results

From: Jesper Sørensen <lists.jsx.dk>
Date: Mon, 23 May 2011 11:37:27 +0200

Hi,

I have a quick question about the results of an entropy calculation...
mostly for clarification

The units are reported in:
|All units are reported in kcal/mole.
|All entropy results have units kcal/mole (Temperature is 298.15 K).

The result is:
DELTA S total= -53.1557 +/- 7.5856

1) Does this mean that the result is in fact "T * DELTA S total" ?
2) Or do I still need to multiply this result with the temperature?
3) In case 1 is the correct answer, is there a way to change the temperature
used to not be 298.15 K?

Best regards,
Jesper


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Received on Mon May 23 2011 - 03:00:02 PDT
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