Improved Adaptive Resolution Molecular Dynamics Simulation

TL;DR

This paper introduces an improved adaptive resolution scheme for molecular dynamics simulations, integrating atomistic and coarse-grained models via force interpolation, implemented in GROMACS, enabling efficient simulation of complex molecular systems.

Contribution

It presents a novel adaptive resolution method that links atomistic and coarse-grained models using a force interpolation scheme, implemented in GROMACS.

Findings

Successfully tested on a butane system

Efficiently integrates atomistic and coarse-grained models

Enables faster molecular dynamics simulations

Abstract

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and coarse-grained resolutions using a force interpolation scheme. Interactions forces are obtained based on the Hamiltonian derivation for a given molecular system. The new algorithm was implemented in GROMACS molecular dynamics software package and tested on a butane system. The MARTINI coarse-grained force field is applied between the coarse-grained particles of the butane system. The molecular dynamics package GROMACS and the Message Passing Interface allow the simulation of such a system in a reasonable amount of time.