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Re: [ESPResSo-users] FENE+LJ bond

From: Pierre de Buyl
Subject: Re: [ESPResSo-users] FENE+LJ bond
Date: Tue, 21 May 2019 15:34:38 +0200
User-agent: Mutt/1.5.23 (2014-03-12)

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.


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