Numerical integration of the equations of motion for rigid polyatomics: The matrix method Original Research Article

A new scheme for numerical integration of motion for classical systems composed of rigid polyatomic molecules is proposed. The scheme is based on a matrix representation of the rotational degrees of freedom. The equations of motion are integrated within the Verlet framework in velocity form. It is shown that, contrary to previous methods, in the approach introduced the rigidity of molecules can be conserved automatically without any additional transformations. A comparison of various techniques with respect to numerical stability is made.