Hi. Has the angle/swap feature (e. g., for equilibrating polymer chains) changed much recently? In LAMMPS circa 2009 one could use a command set like
(beginning of script)
…
atom_style angle
…
special_bonds fene dihedral no
…
(bead-spring model with cosine angles)
bond_coeff 1 30 1.5 1.0 1.0
pair_style lj/cut/opt 1.12246
pair_modify shift yes
pair_coeff * * 1.0 1.0 1.12246
angle_style cosine
angle_coeff 1 2.0
…
(commands for swap fix)
fix 3 all bond/swap 0.5 1.4 598298
variable 1 equal f_1
variable accept equal f_3[1]
variable attempt equal f_3[2]
…
(run the simulation)
and that would automatically swap angles as well as bonds via the DBH algorithm (Auhl et. al. 2003 JCP). I thought I remembered there being a “fix angle/swap” command at some point, but perhaps that was even further back. Anyway, is the above still the correct set of commands?
Thanks,
Rob