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?

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