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A Nosé-Hoover Thermostat Adapted to a Slab Geometry

Maćkowiak Sz., Pieprzyk S., Brańka A.C., Heyes D.M.

A Nosé-Hoover (NH) type thermostat is considered for Molecular Dynamics (MD) simulations of confined systems. This is based on a generalised velocity of the same generic form as the NH thermostat of Allen and Schmid, [Mol. Sim. 33, 21 (2007)]. An unthermostatted confined region is sandwiched bet ...