AMBER Archive (2003)

Subject: mm_pbsa energy unit

From: eric hu (erichu_linux_at_yahoo.com)
Date: Mon Feb 10 2003 - 13:22:38 CST

Hi, I got a binding energy -55.23+/-6.58. Then I
calculated the total entropy for the small molecule
which is 53.46+/-1.17. I want to know the units for
each case (kcal/mol for binding energy, cal/mol/k for
entropy?). Also I have another binding energy resulted
from the same substrate with a different binding mode.
The binding energy is -54.62+/-5.77. I am not very
confident to say which mode is energetically better
since the binding energy difference between the two
binding modes is within the STD.

Eric

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