diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index 0bb59d3afc..9f64be8699 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -51,6 +51,8 @@ Syntax *intra_energy* value = intramolecular energy (energy units) *tfac_insert* value = scale up/down temperature of inserted atoms (unitless) *overlap_cutoff* value = maximum pair distance for overlap rejection (distance units) + *max* value = Maximum number of molecules allowed in the system + *min* value = Minimum number of molecules allowed in the system @@ -385,6 +387,12 @@ assigning an infinite positive energy to all new configurations that place any pair of atoms closer than the specified overlap cutoff distance. +The *max* and *min* keywords allow for the restriction of the number +of atoms in the simulation. They automatically reject all insertion +or deletion moves that would take the system beyond the set boundaries. +Should the system already be beyond the boundary, only moves that bring +the system closer to the bounds may be accepted. + The *group* keyword adds all inserted atoms to the :doc:`group ` of the group-ID value. The *grouptype* keyword adds all inserted atoms of the specified type to the