Hello,
We are calculating heat flux in unit “real” in order to compute thermal conductivity and we know that in unit real the energy unit is Kcal/mol. Does it have any relevance to the number of atoms in the region we are using fix heat?Is it necessary to divide the amount of energy to the number of atoms?
I appreciate your attention in advance,
Rostam
well, kcal/mol is an energy unit, just like joule, erg or eV. do YOU
want energy/particle?
2013/7/28 Rostam Sampad <[email protected]...>:
I think the Q you are really asking is whether the value
from the compute or fix is “extrinsic” or “intrinsic”. The
former needs to be divided by N, to get a peratom value.
The doc page for the compute/fix says which it is.
And you should realize that thermo output normalizes
extrinsic values by dividing by N if you are using LJ
units, but otherwise does not. See the thermo_modify norm
doc page.
Steve