Correspondence between configurational temperature and molecular kinetic temperature thermostats

Correspondence between configurational temperature and molecular kinetic temperature thermostats

Thermostats for “slow” configurational modes

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluch...

Configurational temperature profile in confined fluids. II. Molecular fluids

Configurational temperature of charge-stabilized colloidal monolayers.

Recent theoretical advances show that the temperature of a system in equilibrium can be measured from static snapshots of its constituents' instantaneous configurations, without regard to their dynamics. We report the first measurements of the configurational temperature in an experimental system. In particular, we introduce a hierarchy of hyperconfigurational temperature definitions, which we ...

Configurational Temperature Verification of Monte Carlo Simulations

A new diagnostic that is useful for checking the algorithmic correctness of Monte Carlo computer programs is presented. The check is made by comparing the Boltzmann temperature, which is input to the program and used to accept or reject moves, with a configurational temperature k T B config = ∇ ∇ q q Φ Φ 2 2 . Here, Φ is the potential energy of the system and ∇q represents the dimensionless gra...