diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html index 6ad468a649..822d853437 100644 --- a/doc/fix_atom_swap.html +++ b/doc/fix_atom_swap.html @@ -32,7 +32,7 @@
types values = two or more atom types
- delta_mu values = number_of_types-1 relative chemical potentials
+ delta_mu values = number_of_types-1 relative chemical potentials (energy units)
ke value = no or yes
no = no conservation of kinetic energy after atom swaps
yes = kinetic energy is conserved after atom swaps
@@ -78,17 +78,17 @@ 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.
The semi-grand keyword can be set to yes to switch to the semi-grand
-canonical ensemble, meaning that the total number of each particle type
-does not need to be conserved. The default is no, which means that the
-only kind of swap allowed exchanges an atom of one type with an atom of a
-different given type. In other words, the relative mole fractions of the
-swapped atoms remains constant. Whereas in the semi-grand canonical ensemble,
-the composition of the system can change. Note that when using semi-grand,
-all atoms in the fix group are eligible for attempted conversion to one of
-the given types, even if its current type is not one of the given types.
-An attempt is made to switch the selected atom to one of the listed
-types with equal probability. Acceptance of each attempt depends upon the
-Metropolis criterion.
+canonical ensemble as discussed in (Sadigh). This means that the
+total number of each particle type does not need to be conserved. The default
+is no, which means that the only kind of swap allowed exchanges an atom of
+one type with an atom of a different given type. In other words, the relative
+mole fractions of the swapped atoms remains constant. Whereas in the
+semi-grand canonical ensemble, the composition of the system can change. Note
+that when using semi-grand, all atoms in the fix group are eligible for
+attempted conversion to one of the given types, even if its current type is
+not one of the given types. An attempt is made to switch the selected atom to
+one of the 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 relative to the first
@@ -185,4 +185,9 @@ all atom types.
+
+
+(Sadigh) B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and
+L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).
+