A reversible algorithm for Nosé molecular dynamics simulations. Equilibrium properties of liquid methane

The Trotter factorisation of the Liouville propagator is applied to derive reversible reference system propagator algorithms (RESPA). This strategy is used to treat constant temperature molecular dynamics simulations of liquid methane based on a Nosé heat bath. It is shown how the RESPA method can be used to compute thermodynamics, structural and transport properties of liquid methane. The results reported in this paper are also compared to constraint molecular dynamics simulations, quantum methods and experimental data.