[lammps-users] something about the input script given in the documentation after command compute heat/flux

Dear all,
In the manual, there is a input script given in the documentation after the command compute heat/flux.
The 34 line: " variable scale equal {Kcal2J}*{Kcal2J}/${kB}/$T/$T/$V*s*{dt}1.0e25".
I don’t know how is this prefactor defined. Is it defined according to the Green-Kubo relation?But, in the Green-Kubo relation the volume is numerator of a fraction :Vol/(T^2
kb). So I am very puzzeld. Who can give an accurately explanation? It is very important for me to make Units conversion.

I don't know. I suggest you write out
the formula carefully and work out the units.
All the LAMMPS units are discussed on the
units doc page. If it still doesn't make
sense then send an email to Reese
Jones (rjones at sandia.gov) - I think he
provided the demo script.


2010/11/8 maosheng chai <[email protected]...>: