diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html index a7f879bbc7..bb9d663305 100644 --- a/doc/fix_atom_swap.html +++ b/doc/fix_atom_swap.html @@ -33,16 +33,19 @@
region value = region-ID +ke value = no or yes + no = no conservation of kinetic energy after atom swaps + yes = kinetic energy is conserved after atom swaps + region value = region-ID region-ID = ID of region to use as a swap volumeExamples:
-fix 2 all atom/swap 1 1 1 2 29494 300.0 +fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_regionDescription: @@ -66,6 +69,13 @@ simulation. If a swap produces a poorly equilibrated system, a smaller-than-usual timestep size may be needed when running such a simulation.
+The ke keyword can be set to no to turn off kinetic energy +conservation for swaps. The default is yes, which means that swapped +atoms have their velocities scaled by the ratio of the masses of the +swapped atom types. This ensures that the kinetic energy of each atom +is the same after the swap as it was before the swap, even though the +atom masses have changed. +
If the region keyword is not used, all atoms of type_1 and type_2 which are in the specified group are candidates for swapping. If the region keyword is used, swappable atoms must also be in the @@ -172,6 +182,8 @@ LAMMPS section for more info. fix_evaporate, delete_atoms, fix_gcmc
-Default: none +
Default: +
+The option defaults are ke = yes.