Configurational Temperature Control for Atomic and Molecular Systems

Abstract

A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts homogeneously through the spatial coordinates, and does not intrinsically violate the constraints. Our new configurational thermostat is closely related to the kinetic temperature Nose-Hoover thermostat with feedback coupled to the position variables via a term proportional to the net molecular force. We validate the thermostat by comparing equilibrium static and dynamic quantities for a fluid of n-decane molecules under configurational and kinetic temperature control. Practical aspects concerning the implementation of the new thermostat in a molecular dynamics code and the potential applications are discussed.

35 pages, 4 figures

References in corpus (5)

• A Dynamical Approach to Temperature
• Microscopic expressions for the thermodynamic temperature
• A Geometric, Dynamical Approach to Thermodynamics
• Hamiltonian reformulation and pairing of Lyapunov exponents for Nose-Hoover dynamics
• Hamiltonian Dynamics of Thermostated Systems: Two-Temperature Heat-Conducting phi-4 Chains

Cited by in corpus (7)

• Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats
• Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
• Assessing numerical methods for molecular and particle simulation
• Notes on configurational thermostat schemes
• Molecular shear heating and vortex dynamics in thermostatted two-dimensional Yukawa liquids
• Accurate and efficient splitting methods for dissipative particle dynamics
• Measurement of temperature of a dusty plasma from configuration