Loading doc/src/fix_gcmc.rst +8 −0 Original line number Diff line number Diff line Loading @@ -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 Loading Loading @@ -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 <group>` of the group-ID value. The *grouptype* keyword adds all inserted atoms of the specified type to the Loading Loading
doc/src/fix_gcmc.rst +8 −0 Original line number Diff line number Diff line Loading @@ -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 Loading Loading @@ -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 <group>` of the group-ID value. The *grouptype* keyword adds all inserted atoms of the specified type to the Loading
