The role of molecular flexibility in simulations of water
- 20 June 1990
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 70 (3) , 535-539
- https://doi.org/10.1080/00268979000101181
Abstract
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.This publication has 7 references indexed in Scilit:
- Effective pair potentials and the properties of waterChemical Physics, 1989
- The missing term in effective pair potentialsThe Journal of Physical Chemistry, 1987
- Molecular dynamics simulation of dielectric properties of waterThe Journal of Chemical Physics, 1987
- A molecular dynamics simulation of a water model with intramolecular degrees of freedomMolecular Physics, 1987
- Molecular-dynamics study of atomic motions in waterPhysical Review B, 1985
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- Interaction Models for Water in Relation to Protein HydrationPublished by Springer Nature ,1981