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Abstract
A model system comprising 108 and 256 TIP4P water molecules was investigated by NVE and NVT molecular dynamics. Translational and rotational temperatures were constrained by Nosé-Hoover thermostats. Our analysis of mode frequencies agree with the conclusions of Nosé. Chaoticity of motion, ergodicity's prerequisite, was violated in case of small thermostat response times. Response times about half again the resonance values resulted in the behavior of both modes matching very closely that of natural ones. A ‘hybrid’ method of chemical potential calculation due to S. Kumar and never used previously for water was used to calculate the chemical potential. The method yielded a chemical potential lying below the correct specific values, and our simulations indicate that it gives rise to a misleading premature convergence of results. We conclude that while the true usefulness of hybrid method may be restricted to macromolecules, it could also be treated as a convenient mathematical trick.