Dear Sirs,
I have probably very trivial question. So trivial, that is almost
impossible to find answer so I am sending direct question to the amber
mailing list.
My question is "How to understand (interpret) energetical unit kcal/mol ?"
Before I started some type of simulations I worked with usual energetical
units like
"J", "cal" or "kcal", "eV" etc.
When I started with molecular simulations (materials, live science) at
the atomistic level I found out
that the most common unit is "kcal/mol" but I have a little problem with
its interpretation.
Let's assume that we have some molecular system Y and we for example
calculate the total energy of this system. Lets say that result is
X[kcal/mol].
My only interpretation is that X is the energy in [kcal] of NA systems Y.
So if I want energy of one system Y in [kcal] it is X/NA. Where NA is
Avogadro constant.
Am I right ? If not please could you explain how to interpret this unit
resp. the numbers in this units ?
What is the background of this unit ? Why aren't for example used eV
etc. ?
Thanks very much in advance for the clear explanation or at least for
some relevant link !
With best regards
Marek Maly
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Received on Sun Sep 07 2008 - 06:08:08 PDT
