diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html index fc3cd17bc4..b6f9192562 100644 --- a/doc/fix_atom_swap.html +++ b/doc/fix_atom_swap.html @@ -29,10 +29,10 @@
  • one or more keyword/value pairs may be appended to args -
  • keyword = types or delta_mu or ke or semi-grand or region +
  • keyword = types or mu or ke or semi-grand or region
      types values = two or more atom types
    -  delta_mu values = chemical potential of swap types (energy units)
    +  mu values = chemical potential of swap types (energy units)
       ke value = no or yes
         no = no conservation of kinetic energy after atom swaps
         yes = kinetic energy is conserved after atom swaps
    @@ -48,7 +48,7 @@
     

    fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
     fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6 
    -fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0 
    +fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 mu 4.3 -5.0 
     

    Description:

    @@ -94,13 +94,14 @@ conversion. An attempt is made to switch the selected atom (if eligible) to one of the other listed types with equal probability. Acceptance of each attempt depends upon the Metropolis criterion.

    -

    The delta_mu keyword allows users to specify non-zero chemical -potentials for each of the atom types. All chemical potentials are -absolute, so there should be one for each swap type listed following -the types keyword. -These parameters are required for semi-grand canonical -ensemble simulations where it may be desirable to actively control the -composition of the system. +

    The mu keyword allows users to specify chemical +potentials. This is required and allowed only when using semi-grand. +All chemical potentials are absolute, so there is one for +each swap type listed following the types keyword. +In semi-grand canonical ensemble simulations the chemical composition +of the system is controlled by the difference in these values. So +shifting all values by a constant amount will have no effect +on the simulation.

    This command may optionally use the region keyword to define swap volume. The specified region must have been previously defined with a @@ -187,7 +188,7 @@ LAMMPS section for more info.

    Default:

    -

    The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for +

    The option defaults are ke = yes, semi-grand = no, mu = 0.0 for all atom types.


    diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt index 726c685aa1..245af6d88f 100644 --- a/doc/fix_atom_swap.txt +++ b/doc/fix_atom_swap.txt @@ -19,9 +19,9 @@ X = number of swaps to attempt every N steps :l seed = random # seed (positive integer) :l T = scaling temperature of the MC swaps (temperature units) :l one or more keyword/value pairs may be appended to args :l -keyword = {types} or {delta_mu} or {ke} or {semi-grand} or {region} :l +keyword = {types} or {mu} or {ke} or {semi-grand} or {region} :l {types} values = two or more atom types - {delta_mu} values = chemical potential of swap types (energy units) + {mu} values = chemical potential of swap types (energy units) {ke} value = {no} or {yes} {no} = no conservation of kinetic energy after atom swaps {yes} = kinetic energy is conserved after atom swaps @@ -36,7 +36,7 @@ keyword = {types} or {delta_mu} or {ke} or {semi-grand} or {region} :l fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2 fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6 -fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0 :pre +fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 mu 4.3 -5.0 :pre [Description:] @@ -82,13 +82,14 @@ conversion. An attempt is made to switch the selected atom (if eligible) to one of the other listed types with equal probability. Acceptance of each attempt depends upon the Metropolis criterion. -The {delta_mu} keyword allows users to specify non-zero chemical -potentials for each of the atom types. All chemical potentials are -absolute, so there should be one for each swap type listed following -the {types} keyword. -These parameters are required for semi-grand canonical -ensemble simulations where it may be desirable to actively control the -composition of the system. +The {mu} keyword allows users to specify chemical +potentials. This is required and allowed only when using {semi-grand}. +All chemical potentials are absolute, so there is one for +each swap type listed following the {types} keyword. +In semi-grand canonical ensemble simulations the chemical composition +of the system is controlled by the difference in these values. So +shifting all values by a constant amount will have no effect +on the simulation. This command may optionally use the {region} keyword to define swap volume. The specified region must have been previously defined with a @@ -175,7 +176,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. [Default:] -The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for +The option defaults are ke = yes, semi-grand = no, mu = 0.0 for all atom types. :line