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Updated: Aug 6, 2026
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application
Hari Haran Sudhakar1, Alessandra Serva1,2, Rocio Semino1
1Sorbonne Université, CNRS, Physicochimie des Électrolytes et Nanosystèmes Interfaciaux, F-75005 Paris, France.
Journal of Chemical Information and Modeling
|July 20, 2026
Summary
This study introduces an enhanced Hamiltonian-adaptive resolution simulation (H-AdResS) method in LAMMPS for modeling complex systems. The improved method efficiently simulates dual-resolution molecular dynamics, preserving accuracy while enhancing computational performance.
Area of Science:
- Computational chemistry and physics
- Multiscale modeling techniques
- Materials science simulations
Background:
- Natural phenomena often involve simultaneous processes across different scales.
- Simulating these systems requires combining various simulation resolutions effectively.
- The Hamiltonian-adaptive resolution simulation (H-AdResS) method addresses this by integrating atomistic and coarse-grained models.
Purpose of the Study:
- To present a new implementation of the H-AdResS method in LAMMPS 2023.
- To extend H-AdResS capabilities for diverse potentials and simplify input preparation.
- To enable simulations of systems with fluctuating densities and assess performance.
Main Methods:
- Developed a new H-AdResS implementation within the LAMMPS molecular dynamics package.
- Extended compatibility with various interaction potentials and introduced dedicated input commands.
- Incorporated changes in compensation routines to handle fluctuating density systems.
- Benchmarked the implementation using water properties and applied it to metal-organic frameworks.
Main Results:
- The new H-AdResS implementation in LAMMPS 2023 is efficient and user-friendly.
- The method accurately reproduces properties of atomistic simulations, including fluctuating density systems.
- Simulations of a metal-organic framework demonstrated preserved structural and dynamic properties in the atomistic region.
- Significant gains in simulation efficiency were achieved.
Conclusions:
- The enhanced H-AdResS method provides an efficient and accurate approach for dual-resolution simulations.
- This implementation facilitates the study of complex systems like porous materials and their adsorption properties.
- The method maintains the integrity of atomistic details while leveraging coarse-graining for performance benefits.
