Re: [ESPResSo-users] FENE+LJ bond

[Pierre de Buyl]

On Tue, May 21, 2019 at 03:24:55PM +0200, Peter Košovan wrote:
> I do not know how it works in LAMMPS that the authors used but in Espresso
> you can only set LJ or WCA between all pairs of particles of a given type.
> That makes good sense because short-range interactions of the same type of
> particles should be the same. You cannot set WCA only between pairs of
> polymer beads which are connected by a bond.

In LAMMPS, the "typical" setting is to also use "special_bonds fene" which turns
off non-bonded interactions for pairs that interact via the FENE (bond + LJ/WCA)
interaction. Else, with LAMMPS' definitions of fene, the LJ part would be
applied twice. This is just a matter of definitions and ultimately, consecutive
monomer feel FENE + WCA and all other pairs LJ with whatever LJ settings hold
for the corresponding species.

Pierre

https://lammps.sandia.gov/doc/bond_fene.html
https://lammps.sandia.gov/doc/special_bonds.html