Dear All, Happy new year.
I would like to apply “purely” repulsive potential from Group A atoms to Group B atoms.
How can I set such interatomic potential?
Would you please give me a sampled setting in a little more detail, thanks in advance.
Dear All, Happy new year.
I would like to apply “purely” repulsive potential from Group A atoms to Group B atoms.
How can I set such interatomic potential?
Would you please give me a sampled setting in a little more detail, thanks in advance.
The LJ potential is repulsive if you cut if off
at sigma ^ 1/6. If you make the atoms in group A
be type 1 and B be type 2, then you could set
that up with a pair_coeff command.
Steve