Dear all,
A small conceptual doubt for using special_bond fene. If I use special_bond fene, default is 0 1 1 and hence the strength of interaction between molecules separated by 2 bonds are calculated at full strength. The equation of FENE potential given by LAMMPS manual has a purely repulsive LJ term associated with it. So if I add a pair style lj/cut for intermolecular interactions in addition to the bonded FENE potential, am I not double counting the LJ interactions (one from FENE and other from lj/cut) between molecule 1 and 3 (separated by 2 bonds). I am a little confused here about what I am missing?
Thanks in advance
Vaidyanathan M S
Dept of Chemical Engg, UT Austin
Dear all,
A small conceptual doubt for using special_bond fene. If I use special_bond
fene, default is 0 1 1 and hence the strength of interaction between
molecules separated by 2 bonds are calculated at full strength. The equation
of FENE potential given by LAMMPS manual has a purely repulsive LJ term
associated with it. So if I add a pair style lj/cut for intermolecular
interactions in addition to the bonded FENE potential, am I not double
counting the LJ interactions (one from FENE and other from lj/cut) between
molecule 1 and 3 (separated by 2 bonds). I am a little confused here about
what I am missing?
the fact that a bond potential is only applied to the two atoms that
form this bond?
axel.