Transport Properties Computed by Linear Response through Weak Coupling to a Bath
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In molecular dynamics simulations weak coupling to an external bath can be easily accomplished and provides a means to impose gradients on the system with a minimal local disturbance. The system response can be measured, either dynamically or in a steady state, and transport properties can be derived from this response. The theory connecting microscopic response with transport properties is outlined for the cases of thermal conductivity, viscosity and diffusion.
KeywordsFriction Coefficient Frictional Force Velocity Difference Energy Fluctuation Total Heat Flow
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- GROningen MOlecular Simulation Package, by W.F. van Gunsteren and H.J.C. Berendsen, available from BIOMOS bv, Nijenborgh 16, 9747 AG GRONINGEN, the NetherlandsGoogle Scholar