论文信息 - Structure and dynamics of the “configuration interaction” model of liquid water

Structure and dynamics of the “configuration interaction” model of liquid water

Abstract Structural and dynamical properties of liquid water have been obtained over a range of temperatures by computer simulation of a 343 molecule system employing the “configuration interaction” potential. Use of an unproved molecular dynamics algorithm and a high-speed array processor permitted simulations spanning times an order of magnitude longer than previously feasible.

Harold A. Scheraga | D. C. Rapaport | H. Scheraga | D. Rapaport

[1] Monte Carlo calculations in the isothermal-isobaric ensemble. 1. Liquid water , 1977 .

[2] R. Mills,et al. Self-diffusion in normal and heavy water in the range 1-45.deg. , 1973 .

[3] E. Clementi,et al. Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential , 1976 .

[4] Frank H. Stillinger,et al. Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics , 1972 .

[5] H. A. Levy,et al. Liquid Water: Molecular Correlation Functions from X‐Ray Diffraction , 1971 .

[6] F. Stillinger,et al. Improved simulation of liquid water by molecular dynamics , 1974 .

[7] Mihaly Mezei,et al. Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water , 1979 .

[8] Sohail Murad,et al. Singularity free algorithm for molecular dynamics simulation of rigid polyatomics , 1977 .

[9] O. Matsuoka,et al. CI study of the water dimer potential surface , 1976 .

[10] M. Rao,et al. On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics , 1979 .

[11] Neil S. Ostlund. Attached Scientific Processors for Chemical Computations: A Report to the Chemistry Community , 1980 .

[12] David Beeman,et al. Some Multistep Methods for Use in Molecular Dynamics Calculations , 1976 .