Hi all
Is there any technique to deduce Lennard-Jonnes parameters (epsilon and sigma) from mass, density and fusion temperature? I have read in one article that the LJ parameters has been deduced from mass, density and fusion temperature. Help me if anyone knows the formula or the way.
Thanks and regards
Karthik V
Hi all
Is there any technique to deduce Lennard-Jonnes parameters (epsilon and
sigma) from mass, density and fusion temperature? I have read in one article
that the LJ parameters has been deduced from mass, density and fusion
temperature. Help me if anyone knows the formula or the way.
parameters for what kind of compound?
what article? does the article cite a reference?
have you asked the authors of the article?
there cannot be a general formula for this,or else
we would not need all the other potential types
that LAMMPS supports. ...or quantum chemistry.
axel.