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 @@
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