Back-mapping augmented adaptive resolution simulation.

Abstract

Concurrent multiscale techniques such as Adaptive Resolution Scheme (AdResS) can offer ample computational advantages over conventional atomistic (AT) molecular dynamics simulations. However, they typically rely on aphysical hybrid regions to maintain numerical stability when high-resolution degrees of freedom (DOFs) are randomly re-inserted at the resolution interface. We propose an Energy Minimized AT (DOF) Insertion (EMATI) method that uses an informed rather than random AT DOF insertion to tackle the root cause of the issue, i.e., overlapping AT potentials. EMATI enables us to directly couple AT and coarse-grained resolutions without any modifications of the interaction potentials. We exemplify AdResS-EMATI in a system of liquid butane and show that it yields improved structural and thermodynamic properties at the interface compared to competing AdResS approaches. Furthermore, our approach extends the applicability of the AdResS without a hybrid region to systems for which force capping is inadequate.