Dynamic Simulations of Water at Constant Chemical Potential
Ji-J, Cagin-T and Pettitt-BM
JOURNAL OF CHEMICAL PHYSICS, 96 1333-1342 (1992)
ABSTRACT
The grand molecular dynamics (GMD) method has been extended and applied
to examine the density dependence of the chemical potential of a three-site
water model. The method couples a classical system to a chemical potential
reservoir of particles via an ansatz Lagrangian. Equilibrium properties
such as structure and thermodynamics, as well as dynamic properties such as
time correlations and diffusion constants, in open systems at a constant
chemical potential, are preserved with this method. The average number of
molecules converges in a reasonable amount of computational effort and
provides a way to estimate the chemical potential of a given model force
field.