ON THE ISOLATION OF POSSIBLE ARTIFACTS DUE TO CUBIC PERIODIC BOUNDARY-CONDITIONS

Cubic periodic boundary conditions in computer simulations of molecular dynamics may produce artifacts due to imposed Oh symmetry. In this communication, group theoretical statistical mechanics is used to isolate ensemble averages which exist under Oh symmetry but vanish under the Rh(3) symmetry of an ensemble of molecules or atoms at thermodynamic equilibrium. These are artifacts of cubic periodic boundary conditions. This method allows a check on the validity of molecular dynamics computer simulations. © 1990.