I have three questions. Any ideas would be appreciated.
We can compute the temperature in a group or in a region. Why couldn't we
compute the pe/atom or ke/atom for region as same as computing the
I want to simulate a silicon cube with periodic boundary conditions. I
want to use
Tersoff potential function.
Here is the input script. Is that right?
boundary p p p
lattice diamond 1
region box block -1 1 -1 1 -1 1 units box
pair_coeff * * ../../../potentials/Si.tersoff Si Si Si
In many books and papers the coefficients for Tersoff potential are not as
same as that in the LAMMPS. For example the non-dimensional paramter "n"
is 0.7 in them but in the LAMMPS is 21.97.
I don't understand this difference. Would you please help me?