Application of the G-JF Discrete-Time Thermostat for Fast and Accurate Molecular Simulations

TL;DR

This paper introduces a new Langevin-Verlet thermostat for molecular simulations that maintains accurate sampling across various time steps, enabling faster and more reliable results without added computational or implementation complexity.

Contribution

A novel discrete-time thermostat that preserves fluctuation-dissipation relations and is easily integrated into existing molecular dynamics software.

Findings

No detectable change in sampling statistics across stability range.

Compatible with popular simulation packages like AMBER, GROMACS, LAMMPS.

Achieves faster and more accurate simulations without extra computational cost.

Abstract

A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as an example that can be easily simulated by all three packages. Contrary to existing methods, the new thermostat exhibits no detectable changes in the sampling statistics as the time step is varied in the entire numerical stability range. The simple form of the method, which we express in the three common forms (Velocity-Explicit, Stormer-Verlet, and Leap-Frog), allows for easy implementation within existing molecular simulation packages to achieve faster and more accurate results with no cost in either computing time or programming complexity.