Effective thermostat induced by coarse-graining of SPC water

Abstract

We investigate how the transport properties of a united atoms fluid with a dissipative particle dynamics thermostat depend on the functional form and magnitude of both the conservative and the stochastic interactions. We demonstrate how the thermostat strongly affects the hydrodynamics, especially diffusion, viscosity, and local escape times. As model system we use SPC water, from which projected trajectories are used to determine the effective interactions in the united atoms model. The simulation results support our argument that the thermostat should be viewed as an integral part of the coarse-grained dynamics, rather than a tool for approaching thermal equilibrium. As our main result we show that the united atoms model with the adjusted effective interactions approximately reproduce the diffusion constant and the viscosity of the underlying detailed SPC water model.

arXiv comment8 pages

References in corpus (5)

• Static and Dynamic Properties of Dissipative Particle Dynamics
• Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
• Coarse-Grained Model for Phospholipid/Cholesterol Bilayer
• Dissipative particle dynamics: the equilibrium for finite time steps
• Using force covariance to derive effective stochastic interactions in dissipative particle dynamics

Cited by in corpus (3)

• A method for estimating the interactions in dissipative particle dynamics from particle trajectories
• Bottom-up derivation of an effective thermostat for united atoms simulations of water
• A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations