Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations

Abstract

In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One of the main advantages of such approaches is the computational efficiency gained in the coarse-grained region. In this respect the best coarse-grained system to employ in the low resolution region would be the ideal gas, making intermolecular force calculations in the coarse-grained subdomain redundant. In this case, however, a smooth coupling is challenging due to the high energetic imbalance between typical liquids and a system of non-interacting particles. In the present work, we investigate this approach, using as a test case the most biologically relevant fluid, water. We demonstrate that a successful coupling of water to the ideal gas can be achieved with current adaptive resolution methods, and discuss the issues that remain to be addressed.

References in corpus (6)

• Hamiltonian adaptive resolution simulation for molecular liquids
• Monte Carlo adaptive resolution simulation of multicomponent molecular liquids
• A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
• Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
• Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
• Chemical potential of liquids and mixtures via Adaptive Resolution Simulation

Cited by in corpus (6)

• ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
• Open-Boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
• Molecular dynamics of open systems: construction of a mean-field particle reservoir
• A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site
• From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
• Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes