相关论文: Configurational Temperature Control for Atomic and…
A thermostat of the Nose-Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative…
A holonomic constraint is used to enforce a constant instantaneous configurational temperature on an equilibrium system. Three sets of equations of motion are obtained, differing according to the way in which the holonomic constraint is…
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…
We demonstrate that the configurational temperature formalism can be derived from the classical hypervirial theorem, and introduce a hierarchy of hyperconfigurational temperature definitions, which are particularly well suited for…
We show a unified second-order scheme for constructing simple, robust and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble. When Langevin dynamics is used, the scheme leads to the BAOAB…
Recent theoretical advances show that the temperature of a system in equilibriumcan be measured from static snapshots of its constituents' instantaneous configurations, withoutregard to their dynamics. We report the first measurements of…
In this work we present a calculation of the hamiltonian variables solving the molecular dynamics equations of motion for a system of nuclear matter relevant to the description of nuclear pasta. The temperature is kept fixed by using the…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
Nonequilibrium molecular dynamics simulations often use mechanisms called thermostats to regulate the temperature. A Hamiltonian is presented for the case of the isoenergetic (constant internal energy) thermostat corresponding to a tunable…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
Thermostats are dynamic equations used to model thermodynamic variables in molecular dynamics. The applicability of thermostats is based on the ergodic hypothesis. The most commonly used thermostats are designed according to the…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
A simple deterministic and time reversal invariant type of thermostat is proposed to be used for computer simulations of classical systems. It acts on collisions with the walls of the container exclusively. It maps the incoming and outgoing…
Most deterministic schemes for controlling temperature by kinetic variables (NH thermsotat), configurational variables (BT thermostat) and all phase space variables (PB thermostat) are non-ergodic for systems with a few degrees of freedom.…
With the objective of demonstrating usefulness of thermostats in the study of dynamic critical phenomena in fluids, we present results for transport properties in a binary Lennard-Jones fluid that exhibits liquid-liquid phase transition.…
The temperature of a dust ensemble in a dusty plasma is one of its most fundamental properties. Here, we present experiments using the configurational temperature as a for the temperature analysis in dusty plasmas. Using a model of the…
Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present…
This article proposes a novel thermostat applicable to any particle-based dynamic simulation. Each pair of particles is thermostated either (with probability P) with a pairwise Lowe-Andersen thermostat, or (with probability 1-P) with a…
We analyze temperature and thermometry for simple nonequilibrium heat-conducting models. We show in detail, for both two- and three-dimensional systems, that the ideal gas thermometer corresponds to the concept of a local instantaneous…