Ergostatting and Thermostatting at a Fixed Point

TL;DR

This paper introduces new ergostat and thermostat methods for molecular dynamics, linking active Brownian motion with Nosé-Hoover thermostats to control system energy at fixed points.

Contribution

It presents a novel class of ergostats and thermostats based on active particle swarm models, connecting active Brownian motion with traditional thermostat mechanisms.

Findings

Active particle swarm models can maintain fixed energy or temperature.

The extended system feedback force aligns with Nosé-Hoover thermostat dynamics.

The approach offers a new perspective on controlling molecular system energies.

Abstract

We propose a novel type of ergostats and thermostats for molecular dynamics simulations. A general class of active particle swarm models is considered, where any specific total energy (alternatively any specific temperature) can be provided at a fixed point of the evolution of the swarm. We identify the extended system feedback force of the Nos\'e - Hoover thermostat with the "internal energy" variable of active Brownian motion.