THE ROLE OF MOLECULAR FLEXIBILITY IN SIMULATIONS OF WATER

Molecular-dynamics calculations have been carried out for rigid and flexible versions of SPC water. Some evidence is found that flexibility of the molecules may enhance the rates of translational and rotational diffusion, but the effects are much weaker than those previously reported by Teleman et al. The relevance of the results for the parametrization of effective water potentials is briefly discussed. © 1990 Taylor & Francis Ltd.