Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats

TL;DR

This paper introduces variable-temperature thermostats and variable-pressure barostats for molecular dynamics, enabling efficient sampling of flat energy or density distributions in complex systems with large barriers.

Contribution

It presents novel thermostats and barostats that adaptively update temperature and pressure during simulations to improve sampling efficiency.

Findings

Effective sampling of flat distributions demonstrated on Lennard-Jones system

Successful application to protein structure-based models

Enhanced equilibration of complex systems with large energy barriers

Abstract

Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics. These methods use a variable temperature or pressure that is updated on the fly in the thermodynamic controller. These methods are illustrated on a Lennard-Jones system and a structure-based model of proteins.