# Multi-scale time-stepping in molecular dynamics

## TL;DR

This paper presents a novel multi-scale time-stepping algorithm for molecular dynamics that selectively freezes parts of the system without affecting the thermodynamic properties of the non-central variables, enabling focused and accurate simulations.

## Contribution

It introduces a new multi-scale molecular dynamics method that preserves thermodynamic accuracy while allowing selective freezing of system components.

## Key findings

- No approximations in thermodynamic behavior of frozen parts
- Conserves Newtonian dynamics in the region of interest
- Enables efficient simulation of complex systems

## Abstract

We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to other multi-scale methods, introduces no approximations in the thermodynamic behaviour of the non-central variables while conserving the Newtonian dynamics of the region of physical interest.