In heat/flow example, We know that:
V=9943(A^3)
T=70(k)
Kb=.00198(kcal/mol)
Then V/(kbT^2) is equal 1024,but you write 2917703220.0 in manual!
Why?
I am assuming you are talking about heat/flux. I had a similar doubt
some time back. Here's an excerpt from one of the emails on the group:
"The problem was that I was initially interpreting the documentation as
2917703220.0 being the conversion factor. After your response, it seems
that the term stands for the product of the three terms: the
Vol/(T^2*kb), the time step, and the conversion factor from
(kcal/mol-Angs-fs-K) to W/m-K. If this is correct, it would be great if
the documentation could be modified so that it is clearer to new users.
Assuming the above, I took another stab at the numbers:
Vol/(T^2*kb) ~ 1048.88, conversion factor ~ 69500, and time step = 40.0,
=> product of the 3 terms = 291588640 which is roughly the factor given
in the documentation.
"
Here time step is actually the time interval of sampling.
Vikas Varshney could probably confirm this.
Hope this helps.
Rohit