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 @@
  • zero or more keyword/value pairs may be appended to args -
  • keyword = region +
  • keyword = ke or region -
      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 volume 
     

    Examples:

    -
    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_region 
     

    Description: @@ -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.

    diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt index 46e83a2be4..780f286657 100644 --- a/doc/fix_atom_swap.txt +++ b/doc/fix_atom_swap.txt @@ -21,14 +21,17 @@ type_2 = second atom type to swap :l seed = random # seed (positive integer) :l T = scaling temperature of the MC swaps (temperature units) :l zero or more keyword/value pairs may be appended to args :l -keyword = {region} :l +keyword = {ke} or {region} :l + {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 volume :pre :ule [Examples:] -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_region :pre [Description:] @@ -52,6 +55,13 @@ 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 @@ -158,4 +168,6 @@ LAMMPS"_Section_start.html#start_3 section for more info. "fix_evaporate"_fix_evaporate.html, "delete_atoms"_delete_atoms.html, "fix_gcmc"_fix_gcmc.html -[Default:] none +[Default:] + +The option defaults are ke = yes.