[lammps-users] Nonbonded interactions between atoms separated by more than 3 bonds

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1

Hi, all

I have now set a lj/cut/coul/long potential to all the atoms in the system containing
only one type of molecule. What I want to do is add another lj/cut/coul/long potential
to those atom pairs that are both in the same molecule and separeted by more than
3 bonds (e.g. 1-5 atoms in a hexane molecule). I know add two potential to a pair
can through the command:

“pair_style hybrid/overlay…”

But I can’t appoint that only atoms indirectly bonded and separate by more than 3 bonds
will experience that potential.

Any suggestions?

Thanks in advance!

2

Unless you can assign the pair interaction based
on the types of the 2 atoms, this won't work. And
if you can do that, why not just use one lj/cut/coul/long
potential and use the pair_coeff command to alter
it for every desired type pair?

LAMMPS has no way (currently) to figure out
which pairs of atoms are 1-5, or 1-6, or 1-N.

Steve